hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene

C229H324N22O5S5 — CID 160905964

About hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene

hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene (PubChem CID 160905964) has the molecular formula C229H324N22O5S5 and a molecular weight of 3625.59 g/mol. Its IUPAC name is hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene.

Molecular Properties

• Compound Name: hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene
• PubChem CID: 160905964
• Molecular Formula: C229H324N22O5S5
• Molecular Weight: 3625.59 g/mol
• Exact Mass: 3622.44
• IUPAC Name: hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene
• SMILES: C.C.CC(C)C.CC12CC3CC(CC(C3)C1)C2.CC1C2CC3CC(C2)CC1C3.CC1CC1.CC1CC2CCC(C1)C2.CC1CCC1.CC1CCCC1.CC1CCCCC1.CCCCCC.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCOCC1.C[C@]12CCCC(CC1)C2.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2s1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccncc1.Cc1ccno1.Cc1ccon1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncc2ccccc2n1.Cc1nccc2ccccc12.Cc1ncccn1.Cc1nccs1.Cc1noc2ccccc12.Cc1nsc2ccccc12
• InChI: InChI=1S/2C11H18.C11H10.C10H9N.C9H8N2.C9H9N.C9H8S.2C9H16.C8H8N2.2C8H7NO.2C8H7NS.C7H14.C7H8.2C6H7N.C6H13N.C6H7N.C6H12.C6H14.C5H6N2.C5H11NO.C5H11N.C5H6S.C5H10.2C4H5NO.C4H5NS.C4H9N.C4H8.C4H10.2CH4/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-10-6-8-4-2-3-5-9(8)11-7;2*1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-8-2-3-9(5-7)6-8;1-9-5-2-3-8(7-9)4-6-9;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;1-3-5-6-4-2;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-5-3-2-4-5;1-4-2-3-6-5-4;1-4-2-3-5-6-4;1-4-5-2-3-6-4;1-5-3-2-4-5;1-4-2-3-4;1-4(2)3;;/h8-10H,2-7H2,1H3;7-11H,2-6H2,1H3;2-8H,1H3;2-7H,1H3;2-6H,1H3;2-6,10H,1H3;2-6H,1H3;7-9H,2-6H2,1H3;8H,2-7H2,1H3;2-5H,1H3,(H,9,10);4*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5H,1H3;2-6H2,1H3;2-5H,1H3;6H,2-5H2,1H3;3-6H2,1-2H3;2-4H,1H3;2-5H2,1H3;2-5H2,1H3;2-4H,1H3;5H,2-4H2,1H3;3*2-3H,1H3;2-4H2,1H3;4H,2-3H2,1H3;4H,1-3H3;2*1H4/t;;;;;;;;8?,9-;;;;;;;;;;;;;;;;;;;;;;;;;;/m........0........................../s1
• InChIKey: SQDIHWNQTDVDNZ-HKLPHLAKSA-N
• XLogP: 64.81
• TPSA: 312.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 3
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3625.59
LogP ≤ 5	64.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene?

The IUPAC name of hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene (CID 160905964) is hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene.

What is the SMILES notation for hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene?

The canonical SMILES for hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene is C.C.CC(C)C.CC12CC3CC(CC(C3)C1)C2.CC1C2CC3CC(C2)CC1C3.CC1CC1.CC1CC2CCC(C1)C2.CC1CCC1.CC1CCCC1.CC1CCCCC1.CCCCCC.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCOCC1.C[C@]12CCCC(CC1)C2.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2s1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccncc1.Cc1ccno1.Cc1ccon1.Cc1nc2ccccc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1ncc2ccccc2n1.Cc1nccc2ccccc12.Cc1ncccn1.Cc1nccs1.Cc1noc2ccccc12.Cc1nsc2ccccc12.

What is the InChIKey of hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene?

The InChIKey is SQDIHWNQTDVDNZ-HKLPHLAKSA-N. The full InChI is InChI=1S/2C11H18.C11H10.C10H9N.C9H8N2.C9H9N.C9H8S.2C9H16.C8H8N2.2C8H7NO.2C8H7NS.C7H14.C7H8.2C6H7N.C6H13N.C6H7N.C6H12.C6H14.C5H6N2.C5H11NO.C5H11N.C5H6S.C5H10.2C4H5NO.C4H5NS.C4H9N.C4H8.C4H10.2CH4/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-9-5-4-7-10-6-2-3-8-11(9)10;1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-10-6-8-4-2-3-5-9(8)11-7;2*1-7-6-8-4-2-3-5-9(8)10-7;1-7-4-8-2-3-9(5-7)6-8;1-9-5-2-3-8(7-9)4-6-9;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;2*1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;1-3-5-6-4-2;1-5-6-3-2-4-7-5;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-5-3-2-4-5;1-4-2-3-6-5-4;1-4-2-3-5-6-4;1-4-5-2-3-6-4;1-5-3-2-4-5;1-4-2-3-4;1-4(2)3;;/h8-10H,2-7H2,1H3;7-11H,2-6H2,1H3;2-8H,1H3;2-7H,1H3;2-6H,1H3;2-6,10H,1H3;2-6H,1H3;7-9H,2-6H2,1H3;8H,2-7H2,1H3;2-5H,1H3,(H,9,10);4*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2*2-5H,1H3;2-6H2,1H3;2-5H,1H3;6H,2-5H2,1H3;3-6H2,1-2H3;2-4H,1H3;2-5H2,1H3;2-5H2,1H3;2-4H,1H3;5H,2-4H2,1H3;3*2-3H,1H3;2-4H2,1H3;4H,2-3H2,1H3;4H,1-3H3;2*1H4/t;;;;;;;;8?,9-;;;;;;;;;;;;;;;;;;;;;;;;;;/m........0........................../s1.

What are the key properties of hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene?

hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene has a molecular weight of 3625.59 g/mol, XLogP of 64.81, 3 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexane;methane;1-methyladamantane;2-methyladamantane;1-methylazetidine;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;(1S)-1-methylbicyclo[3.2.1]octane;3-methylbicyclo[3.2.1]octane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methyl-1H-indole;1-methylisoquinoline;4-methylmorpholine;1-methylnaphthalene;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpiperidine;2-methylpropane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methylpyrrolidine;2-methylquinazoline;2-methyl-1,3-thiazole;2-methylthiophene;toluene is sourced from PubChem (CID 160905964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).