N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine

C42H78N2 — CID 138662156

IUPACN-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine
SMILESC/C=C\C(CCN(C)CC1CCCC(C)C(C)(C)C1CC)C(CCCCC)CCNC1CCC(C)C2=CCCCC2C1(C)C
InChIInChI=1S/C42H78N2/c1-11-14-15-21-35(27-29-43-40-26-25-32(4)37-23-16-17-24-39(37)42(40,8)9)34(19-12-2)28-30-44(10)31-36-22-18-20-33(5)41(6,7)38(36)13-3/h12,19,23,32-36,38-40,43H,11,13-18,20-22,24-31H2,1-10H3/b19-12-
InChIKeyXRDVTOPYFZRJQA-UNOMPAQXSA-N
MW611.10 g/mol
LogP11.72
Rot. Bonds16

About N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine

N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine (PubChem CID 138662156) has the molecular formula C42H78N2 and a molecular weight of 611.10 g/mol. Its IUPAC name is N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine
PubChem CID138662156
Molecular FormulaC42H78N2
Molecular Weight611.10 g/mol
Exact Mass610.62
IUPAC NameN-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine
SMILESC/C=C\C(CCN(C)CC1CCCC(C)C(C)(C)C1CC)C(CCCCC)CCNC1CCC(C)C2=CCCCC2C1(C)C
InChIInChI=1S/C42H78N2/c1-11-14-15-21-35(27-29-43-40-26-25-32(4)37-23-16-17-24-39(37)42(40,8)9)34(19-12-2)28-30-44(10)31-36-22-18-20-33(5)41(6,7)38(36)13-3/h12,19,23,32-36,38-40,43H,11,13-18,20-22,24-31H2,1-10H3/b19-12-
InChIKeyXRDVTOPYFZRJQA-UNOMPAQXSA-N
XLogP11.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 511.72
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 N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine?
The IUPAC name of N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine (CID 138662156) is N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine.
What is the SMILES notation for N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine?
The canonical SMILES for N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine is C/C=C\C(CCN(C)CC1CCCC(C)C(C)(C)C1CC)C(CCCCC)CCNC1CCC(C)C2=CCCCC2C1(C)C.
What is the InChIKey of N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine?
The InChIKey is XRDVTOPYFZRJQA-UNOMPAQXSA-N. The full InChI is InChI=1S/C42H78N2/c1-11-14-15-21-35(27-29-43-40-26-25-32(4)37-23-16-17-24-39(37)42(40,8)9)34(19-12-2)28-30-44(10)31-36-22-18-20-33(5)41(6,7)38(36)13-3/h12,19,23,32-36,38-40,43H,11,13-18,20-22,24-31H2,1-10H3/b19-12-.
What are the key properties of N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine?
N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine has a molecular weight of 611.10 g/mol, XLogP of 11.72, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-3,3,4-trimethylcycloheptyl)methyl]-N-methyl-4-pentyl-3-[(Z)-prop-1-enyl]-N'-(5,5,9-trimethyl-2,3,4,4a,6,7,8,9-octahydrobenzo[7]annulen-6-yl)hexane-1,6-diamine is sourced from PubChem (CID 138662156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).