2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane

C49H95N3 — CID 143352518

About 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane

2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane (PubChem CID 143352518) has the molecular formula C49H95N3 and a molecular weight of 726.32 g/mol. Its IUPAC name is 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane.

Molecular Properties

• Compound Name: 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane
• PubChem CID: 143352518
• Molecular Formula: C49H95N3
• Molecular Weight: 726.32 g/mol
• Exact Mass: 725.75
• IUPAC Name: 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane
• SMILES: C.C=C(C)C(=C)C(C)CC1CCC1.C=C(NC(CCC)C(C)CC)NC(C(=C)N(C)C[C@H]1[C@@H](C(C)C(=C)C)C1(C)C)C1(C)CCCCC1.CC.CC
• InChI: InChI=1S/C32H59N3.C12H20.2C2H6.CH4/c1-13-18-28(23(5)14-2)33-26(8)34-30(32(11)19-16-15-17-20-32)25(7)35(12)21-27-29(31(27,9)10)24(6)22(3)4;1-9(2)11(4)10(3)8-12-6-5-7-12;2*1-2;/h23-24,27-30,33-34H,3,7-8,13-21H2,1-2,4-6,9-12H3;10,12H,1,4-8H2,2-3H3;2*1-2H3;1H4/t23?,24?,27-,28?,29+,30?;;;;/m0..../s1
• InChIKey: VKGCBQOPODNBMM-HVRLLPLCSA-N
• XLogP: 14.75
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.32
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane?

The IUPAC name of 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane (CID 143352518) is 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane.

What is the SMILES notation for 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane?

The canonical SMILES for 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane is C.C=C(C)C(=C)C(C)CC1CCC1.C=C(NC(CCC)C(C)CC)NC(C(=C)N(C)C[C@H]1[C@@H](C(C)C(=C)C)C1(C)C)C1(C)CCCCC1.CC.CC.

What is the InChIKey of 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane?

The InChIKey is VKGCBQOPODNBMM-HVRLLPLCSA-N. The full InChI is InChI=1S/C32H59N3.C12H20.2C2H6.CH4/c1-13-18-28(23(5)14-2)33-26(8)34-30(32(11)19-16-15-17-20-32)25(7)35(12)21-27-29(31(27,9)10)24(6)22(3)4;1-9(2)11(4)10(3)8-12-6-5-7-12;2*1-2;/h23-24,27-30,33-34H,3,7-8,13-21H2,1-2,4-6,9-12H3;10,12H,1,4-8H2,2-3H3;2*1-2H3;1H4/t23?,24?,27-,28?,29+,30?;;;;/m0..../s1.

What are the key properties of 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane?

2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane has a molecular weight of 726.32 g/mol, XLogP of 14.75, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane is sourced from PubChem (CID 143352518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).