1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane

C39H70N4 — CID 143351577

IUPAC1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane
SMILESC=CC(=C)C(CC(C)C)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(NC(=C)NC(CCC)C(C)C)C1(C)CCCCCC1.CCC
InChIInChI=1S/C36H62N4.C3H8/c1-12-18-32(25(5)6)38-29(10)39-35(36(11)19-16-14-15-17-20-36)28(9)40-23-30-22-31(30)34(40)27(8)37-33(21-24(3)4)26(7)13-2;1-3-2/h13,24-25,30-35,37-39H,2,7-10,12,14-23H2,1,3-6,11H3;3H2,1-2H3/t30-,31-,32?,33?,34?,35?;/m0./s1
InChIKeyIKVDKTYPJAALND-VVFLAAQYSA-N
MW595.02 g/mol
LogP9.70
Rot. Bonds17

About 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane

1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane (PubChem CID 143351577) has the molecular formula C39H70N4 and a molecular weight of 595.02 g/mol. Its IUPAC name is 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane.

Molecular Properties

Compound Name1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane
PubChem CID143351577
Molecular FormulaC39H70N4
Molecular Weight595.02 g/mol
Exact Mass594.56
IUPAC Name1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane
SMILESC=CC(=C)C(CC(C)C)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(NC(=C)NC(CCC)C(C)C)C1(C)CCCCCC1.CCC
InChIInChI=1S/C36H62N4.C3H8/c1-12-18-32(25(5)6)38-29(10)39-35(36(11)19-16-14-15-17-20-36)28(9)40-23-30-22-31(30)34(40)27(8)37-33(21-24(3)4)26(7)13-2;1-3-2/h13,24-25,30-35,37-39H,2,7-10,12,14-23H2,1,3-6,11H3;3H2,1-2H3/t30-,31-,32?,33?,34?,35?;/m0./s1
InChIKeyIKVDKTYPJAALND-VVFLAAQYSA-N
XLogP9.70
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.02
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane?
The IUPAC name of 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane (CID 143351577) is 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane.
What is the SMILES notation for 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane?
The canonical SMILES for 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane is C=CC(=C)C(CC(C)C)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(NC(=C)NC(CCC)C(C)C)C1(C)CCCCCC1.CCC.
What is the InChIKey of 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane?
The InChIKey is IKVDKTYPJAALND-VVFLAAQYSA-N. The full InChI is InChI=1S/C36H62N4.C3H8/c1-12-18-32(25(5)6)38-29(10)39-35(36(11)19-16-14-15-17-20-36)28(9)40-23-30-22-31(30)34(40)27(8)37-33(21-24(3)4)26(7)13-2;1-3-2/h13,24-25,30-35,37-39H,2,7-10,12,14-23H2,1,3-6,11H3;3H2,1-2H3/t30-,31-,32?,33?,34?,35?;/m0./s1.
What are the key properties of 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane?
1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane has a molecular weight of 595.02 g/mol, XLogP of 9.70, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[1-(1-methylcycloheptyl)-2-[(1S,5R)-2-[1-[(6-methyl-3-methylidenehept-1-en-4-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-enyl]-1-N-(2-methylhexan-3-yl)ethene-1,1-diamine;propane is sourced from PubChem (CID 143351577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).