1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane

C41H74N4 — CID 143351162

IUPAC1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane
SMILESC=CC(=C)C(CC(C)C)NC(=C)C1[C@@H]2[C@H](CN1C(=C)CC(NC(=C)NC(CCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C.CC
InChIInChI=1S/C39H68N4.C2H6/c1-15-20-33(37(9,10)11)41-30(8)42-34(39(14)21-18-17-19-22-39)24-28(6)43-25-31-35(38(31,12)13)36(43)29(7)40-32(23-26(3)4)27(5)16-2;1-2/h16,26,31-36,40-42H,2,5-8,15,17-25H2,1,3-4,9-14H3;1-2H3/t31-,32?,33?,34?,35-,36?;/m0./s1
InChIKeyOXUKURRVYUWPBC-JAVPXTIBSA-N
MW623.07 g/mol
LogP10.34
Rot. Bonds17

About 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane

1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane (PubChem CID 143351162) has the molecular formula C41H74N4 and a molecular weight of 623.07 g/mol. Its IUPAC name is 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane.

Molecular Properties

Compound Name1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane
PubChem CID143351162
Molecular FormulaC41H74N4
Molecular Weight623.07 g/mol
Exact Mass622.59
IUPAC Name1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane
SMILESC=CC(=C)C(CC(C)C)NC(=C)C1[C@@H]2[C@H](CN1C(=C)CC(NC(=C)NC(CCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C.CC
InChIInChI=1S/C39H68N4.C2H6/c1-15-20-33(37(9,10)11)41-30(8)42-34(39(14)21-18-17-19-22-39)24-28(6)43-25-31-35(38(31,12)13)36(43)29(7)40-32(23-26(3)4)27(5)16-2;1-2/h16,26,31-36,40-42H,2,5-8,15,17-25H2,1,3-4,9-14H3;1-2H3/t31-,32?,33?,34?,35-,36?;/m0./s1
InChIKeyOXUKURRVYUWPBC-JAVPXTIBSA-N
XLogP10.34
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.07
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane?
The IUPAC name of 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane (CID 143351162) is 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane.
What is the SMILES notation for 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane?
The canonical SMILES for 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane is C=CC(=C)C(CC(C)C)NC(=C)C1[C@@H]2[C@H](CN1C(=C)CC(NC(=C)NC(CCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C.CC.
What is the InChIKey of 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane?
The InChIKey is OXUKURRVYUWPBC-JAVPXTIBSA-N. The full InChI is InChI=1S/C39H68N4.C2H6/c1-15-20-33(37(9,10)11)41-30(8)42-34(39(14)21-18-17-19-22-39)24-28(6)43-25-31-35(38(31,12)13)36(43)29(7)40-32(23-26(3)4)27(5)16-2;1-2/h16,26,31-36,40-42H,2,5-8,15,17-25H2,1,3-4,9-14H3;1-2H3/t31-,32?,33?,34?,35-,36?;/m0./s1.
What are the key properties of 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane?
1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane has a molecular weight of 623.07 g/mol, XLogP of 10.34, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethylhexan-3-yl)-1-N'-[3-[(1R,5S)-6,6-dimethyl-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)but-3-enyl]ethene-1,1-diamine;ethane is sourced from PubChem (CID 143351162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).