2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine

C28H54N4 — CID 160531063

IUPAC2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine
SMILESCC(C)CCCCN=C(N)N.Cc1ccc(CC(C)C)cc1.[H]/N=C(\C)CCCCC(C)C
InChIInChI=1S/C11H16.C9H19N.C8H19N3/c1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-4-5-7-9(3)10;1-7(2)5-3-4-6-11-8(9)10/h4-7,9H,8H2,1-3H3;8,10H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H4,9,10,11)/b;10-9+;
InChIKeyQVNQQIMUCCZISK-CTZXAQIWSA-N
MW446.77 g/mol
LogP7.52
Rot. Bonds12

About 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine

2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine (PubChem CID 160531063) has the molecular formula C28H54N4 and a molecular weight of 446.77 g/mol. Its IUPAC name is 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine.

Molecular Properties

Compound Name2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine
PubChem CID160531063
Molecular FormulaC28H54N4
Molecular Weight446.77 g/mol
Exact Mass446.43
IUPAC Name2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine
SMILESCC(C)CCCCN=C(N)N.Cc1ccc(CC(C)C)cc1.[H]/N=C(\C)CCCCC(C)C
InChIInChI=1S/C11H16.C9H19N.C8H19N3/c1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-4-5-7-9(3)10;1-7(2)5-3-4-6-11-8(9)10/h4-7,9H,8H2,1-3H3;8,10H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H4,9,10,11)/b;10-9+;
InChIKeyQVNQQIMUCCZISK-CTZXAQIWSA-N
XLogP7.52
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(5-methylhexyl)ethanimidamide;1-methyl-4-(2-methylpropyl)benzene
CID 158835356
2-[3-(4-methylphenyl)propyl]guanidine
CID 95436878
2-amino-6-(diaminomethylideneamino)-N-(3-methylbutyl)hexanamide;2,2-dimethylpropan-1-amine;3-methylbutan-1-amine;2-methylheptane;1-methyl-4-(2-methylpropyl)benzene;4-methylpentan-1-amine;2-(4-methylpentyl)guanidine;2-methylpropane
CID 160880971
ethane;2-(4-methylpentyl)guanidine
CID 170602256
1-(6-methylheptyl)-4-(2-methylpropyl)benzene
CID 140836779
2-[4-(2-methylpropyl)phenyl]ethanimidamide
CID 58177919
(2R)-N-[3-(diaminomethylideneamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 121452328
(2S)-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 6954288
ethenol;1-methyl-4-(2-methylpropyl)benzene
CID 163264631
8-methyl-7-propan-2-ylnonan-2-imine
CID 58164973
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175
5-[4-(4-pentylphenyl)phenyl]pentan-2-imine
CID 170077032

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine?
The IUPAC name of 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine (CID 160531063) is 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine.
What is the SMILES notation for 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine?
The canonical SMILES for 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine is CC(C)CCCCN=C(N)N.Cc1ccc(CC(C)C)cc1.[H]/N=C(\C)CCCCC(C)C.
What is the InChIKey of 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine?
The InChIKey is QVNQQIMUCCZISK-CTZXAQIWSA-N. The full InChI is InChI=1S/C11H16.C9H19N.C8H19N3/c1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)6-4-5-7-9(3)10;1-7(2)5-3-4-6-11-8(9)10/h4-7,9H,8H2,1-3H3;8,10H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H4,9,10,11)/b;10-9+;.
What are the key properties of 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine?
2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine has a molecular weight of 446.77 g/mol, XLogP of 7.52, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)guanidine;1-methyl-4-(2-methylpropyl)benzene;7-methyloctan-2-imine is sourced from PubChem (CID 160531063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).