N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine

C40H62N4 — CID 138526171

IUPACN-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine
SMILESC=CC1C(C)C[C@H](C)Cc2c(NCCN(C)C)c(=C)cc(c2=C)NC(=C)/C(C)=C/C=C\C(CC)C(CC(=C)N)/C(C)=C/[C@@H]1C
InChIInChI=1S/C40H62N4/c1-14-35-18-16-17-27(4)34(11)43-39-24-31(8)40(42-19-20-44(12)13)38(33(39)10)22-26(3)21-28(5)36(15-2)29(6)23-30(7)37(35)25-32(9)41/h15-18,23-24,26,28-29,35-37,42-43H,2,8-11,14,19-22,25,41H2,1,3-7,12-13H3/b18-16-,27-17+,30-23+/t26-,28?,29-,35?,36?,37?/m0/s1
InChIKeyRPQXLDRKBNSQLJ-FXIFFOEWSA-N
MW598.96 g/mol
LogP8.02
Rot. Bonds8

About N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine

N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 138526171) has the molecular formula C40H62N4 and a molecular weight of 598.96 g/mol. Its IUPAC name is N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID138526171
Molecular FormulaC40H62N4
Molecular Weight598.96 g/mol
Exact Mass598.50
IUPAC NameN-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine
SMILESC=CC1C(C)C[C@H](C)Cc2c(NCCN(C)C)c(=C)cc(c2=C)NC(=C)/C(C)=C/C=C\C(CC)C(CC(=C)N)/C(C)=C/[C@@H]1C
InChIInChI=1S/C40H62N4/c1-14-35-18-16-17-27(4)34(11)43-39-24-31(8)40(42-19-20-44(12)13)38(33(39)10)22-26(3)21-28(5)36(15-2)29(6)23-30(7)37(35)25-32(9)41/h15-18,23-24,26,28-29,35-37,42-43H,2,8-11,14,19-22,25,41H2,1,3-7,12-13H3/b18-16-,27-17+,30-23+/t26-,28?,29-,35?,36?,37?/m0/s1
InChIKeyRPQXLDRKBNSQLJ-FXIFFOEWSA-N
XLogP8.02
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine (CID 138526171) is N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine is C=CC1C(C)C[C@H](C)Cc2c(NCCN(C)C)c(=C)cc(c2=C)NC(=C)/C(C)=C/C=C\C(CC)C(CC(=C)N)/C(C)=C/[C@@H]1C.
What is the InChIKey of N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is RPQXLDRKBNSQLJ-FXIFFOEWSA-N. The full InChI is InChI=1S/C40H62N4/c1-14-35-18-16-17-27(4)34(11)43-39-24-31(8)40(42-19-20-44(12)13)38(33(39)10)22-26(3)21-28(5)36(15-2)29(6)23-30(7)37(35)25-32(9)41/h15-18,23-24,26,28-29,35-37,42-43H,2,8-11,14,19-22,25,41H2,1,3-7,12-13H3/b18-16-,27-17+,30-23+/t26-,28?,29-,35?,36?,37?/m0/s1.
What are the key properties of N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine?
N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 598.96 g/mol, XLogP of 8.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,6Z,10E,12R,16S)-9-(2-aminoprop-2-enyl)-13-ethenyl-8-ethyl-4,10,12,14,16-pentamethyl-3,20,22-trimethylidene-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 138526171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).