7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine

C36H70N2 — CID 155426272

IUPAC7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCNC)C1CCCCCCCNC
InChIInChI=1S/C36H70N2/c1-5-7-9-11-15-21-27-35-33(25-19-10-8-6-2)29-30-34(26-20-14-12-17-23-31-37-3)36(35)28-22-16-13-18-24-32-38-4/h15,21,29-30,33-38H,5-14,16-20,22-28,31-32H2,1-4H3/b21-15+
InChIKeyNCTLZAAEXMXQOW-RCCKNPSSSA-N
MW530.97 g/mol
LogP10.64
Rot. Bonds27

About 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine

7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine (PubChem CID 155426272) has the molecular formula C36H70N2 and a molecular weight of 530.97 g/mol. Its IUPAC name is 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine.

Molecular Properties

Compound Name7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
PubChem CID155426272
Molecular FormulaC36H70N2
Molecular Weight530.97 g/mol
Exact Mass530.55
IUPAC Name7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCNC)C1CCCCCCCNC
InChIInChI=1S/C36H70N2/c1-5-7-9-11-15-21-27-35-33(25-19-10-8-6-2)29-30-34(26-20-14-12-17-23-31-37-3)36(35)28-22-16-13-18-24-32-38-4/h15,21,29-30,33-38H,5-14,16-20,22-28,31-32H2,1-4H3/b21-15+
InChIKeyNCTLZAAEXMXQOW-RCCKNPSSSA-N
XLogP10.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 510.64
H-Bond Donors ≤ 52
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 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine with MolForge

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Related Compounds

3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
CID 142817733
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
N-methyloctadeca-9,12-dien-1-amine
CID 72503072
(9Z,12Z)-N-methyloctadeca-9,12-dien-1-amine;hydrochloride
CID 175800296
3,4,5,6-tetrabutylcyclohexene
CID 21497713
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
CID 123916569
N-methyltriacontan-1-amine
CID 19840895
N-methyl-3-nonylicos-11-en-1-amine
CID 166036929
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951

Frequently Asked Questions

What is the IUPAC name of 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine?
The IUPAC name of 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine (CID 155426272) is 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine.
What is the SMILES notation for 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine?
The canonical SMILES for 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine is CCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCNC)C1CCCCCCCNC.
What is the InChIKey of 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine?
The InChIKey is NCTLZAAEXMXQOW-RCCKNPSSSA-N. The full InChI is InChI=1S/C36H70N2/c1-5-7-9-11-15-21-27-35-33(25-19-10-8-6-2)29-30-34(26-20-14-12-17-23-31-37-3)36(35)28-22-16-13-18-24-32-38-4/h15,21,29-30,33-38H,5-14,16-20,22-28,31-32H2,1-4H3/b21-15+.
What are the key properties of 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine?
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine has a molecular weight of 530.97 g/mol, XLogP of 10.64, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine is sourced from PubChem (CID 155426272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).