2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine

C44H68N2 — CID 88933639

IUPAC2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine
SMILESC=CCC(CN)/C1=C/C=C(C)/C(C)=C2\CCC=C\C2=C(/CCCCCCCCCC(C)CC)CN(C2C=CC3CCC=C[C@H]3C2)C1
InChIInChI=1S/C44H68N2/c1-6-19-39(31-45)40-27-26-35(4)36(5)43-24-17-18-25-44(43)41(23-14-12-10-8-9-11-13-20-34(3)7-2)33-46(32-40)42-29-28-37-21-15-16-22-38(37)30-42/h6,16,18,22,25-29,34,37-39,42H,1,7-15,17,19-21,23-24,30-33,45H2,2-5H3/b35-26+,40-27+,43-36+,44-41-/t34?,37?,38-,39?,42?/m0/s1
InChIKeyIUTMRAYUGADFFC-PBYGUBMTSA-N
MW625.04 g/mol
LogP11.76
Rot. Bonds16

About 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine

2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine (PubChem CID 88933639) has the molecular formula C44H68N2 and a molecular weight of 625.04 g/mol. Its IUPAC name is 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine.

Molecular Properties

Compound Name2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine
PubChem CID88933639
Molecular FormulaC44H68N2
Molecular Weight625.04 g/mol
Exact Mass624.54
IUPAC Name2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine
SMILESC=CCC(CN)/C1=C/C=C(C)/C(C)=C2\CCC=C\C2=C(/CCCCCCCCCC(C)CC)CN(C2C=CC3CCC=C[C@H]3C2)C1
InChIInChI=1S/C44H68N2/c1-6-19-39(31-45)40-27-26-35(4)36(5)43-24-17-18-25-44(43)41(23-14-12-10-8-9-11-13-20-34(3)7-2)33-46(32-40)42-29-28-37-21-15-16-22-38(37)30-42/h6,16,18,22,25-29,34,37-39,42H,1,7-15,17,19-21,23-24,30-33,45H2,2-5H3/b35-26+,40-27+,43-36+,44-41-/t34?,37?,38-,39?,42?/m0/s1
InChIKeyIUTMRAYUGADFFC-PBYGUBMTSA-N
XLogP11.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine?
The IUPAC name of 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine (CID 88933639) is 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine.
What is the SMILES notation for 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine?
The canonical SMILES for 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine is C=CCC(CN)/C1=C/C=C(C)/C(C)=C2\CCC=C\C2=C(/CCCCCCCCCC(C)CC)CN(C2C=CC3CCC=C[C@H]3C2)C1.
What is the InChIKey of 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine?
The InChIKey is IUTMRAYUGADFFC-PBYGUBMTSA-N. The full InChI is InChI=1S/C44H68N2/c1-6-19-39(31-45)40-27-26-35(4)36(5)43-24-17-18-25-44(43)41(23-14-12-10-8-9-11-13-20-34(3)7-2)33-46(32-40)42-29-28-37-21-15-16-22-38(37)30-42/h6,16,18,22,25-29,34,37-39,42H,1,7-15,17,19-21,23-24,30-33,45H2,2-5H3/b35-26+,40-27+,43-36+,44-41-/t34?,37?,38-,39?,42?/m0/s1.
What are the key properties of 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine?
2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine has a molecular weight of 625.04 g/mol, XLogP of 11.76, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,6Z,8E,10E)-4-[(8aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-9,10-dimethyl-2-(10-methyldodecyl)-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,14-pentaen-6-yl]pent-4-en-1-amine is sourced from PubChem (CID 88933639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).