ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine

C35H72N2 — CID 164855677

IUPACethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine
SMILESC=C(C)/C(C)=C(/N)C(=C)C.C=C(C)CCCC.CC.CC(C)C.CCCCCCCNC1CCCCC1
InChIInChI=1S/C13H27N.C9H15N.C7H14.C4H10.C2H6/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;1-6(2)8(5)9(10)7(3)4;1-4-5-6-7(2)3;1-4(2)3;1-2/h13-14H,2-12H2,1H3;1,3,10H2,2,4-5H3;2,4-6H2,1,3H3;4H,1-3H3;1-2H3/b;9-8+;;;
InChIKeyWPVISKPTIYAQID-NGFICFLGSA-N
MW520.98 g/mol
LogP11.69
Rot. Bonds12

About ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine

ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine (PubChem CID 164855677) has the molecular formula C35H72N2 and a molecular weight of 520.98 g/mol. Its IUPAC name is ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine
PubChem CID164855677
Molecular FormulaC35H72N2
Molecular Weight520.98 g/mol
Exact Mass520.57
IUPAC Nameethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine
SMILESC=C(C)/C(C)=C(/N)C(=C)C.C=C(C)CCCC.CC.CC(C)C.CCCCCCCNC1CCCCC1
InChIInChI=1S/C13H27N.C9H15N.C7H14.C4H10.C2H6/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;1-6(2)8(5)9(10)7(3)4;1-4-5-6-7(2)3;1-4(2)3;1-2/h13-14H,2-12H2,1H3;1,3,10H2,2,4-5H3;2,4-6H2,1,3H3;4H,1-3H3;1-2H3/b;9-8+;;;
InChIKeyWPVISKPTIYAQID-NGFICFLGSA-N
XLogP11.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 511.69
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-dodecylcyclohexanamine
CID 3679395
N-(6-methylhept-6-enyl)cyclopropanamine
CID 114477275
N'-cyclohexyl-N-decylethane-1,2-diamine
CID 163569737
N-cyclohexyl-N'-propan-2-ylhexane-1,6-diamine
CID 69171218
N-butylcyclohexanamine;molecular hydrogen
CID 143047743
N-(3-octoxypropyl)cyclohexanamine
CID 63506430
N,N'-dicyclohexyloctane-1,8-diamine;dihydrochloride
CID 3029604
N-(7-methyloctyl)cyclooctanamine
CID 29032555
N-hexyl-4-propan-2-ylcyclohexan-1-amine
CID 63421018
ethane;bis(3-methylpentane);2-methylpropane;2-methylundec-1-ene
CID 143703494
N-decyl-4,4-difluorocyclohexan-1-amine
CID 158702871
N-hexyl-3-propan-2-ylcyclohexan-1-amine
CID 107447898

Frequently Asked Questions

What is the IUPAC name of ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine?
The IUPAC name of ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine (CID 164855677) is ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine?
The canonical SMILES for ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine is C=C(C)/C(C)=C(/N)C(=C)C.C=C(C)CCCC.CC.CC(C)C.CCCCCCCNC1CCCCC1.
What is the InChIKey of ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine?
The InChIKey is WPVISKPTIYAQID-NGFICFLGSA-N. The full InChI is InChI=1S/C13H27N.C9H15N.C7H14.C4H10.C2H6/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13;1-6(2)8(5)9(10)7(3)4;1-4-5-6-7(2)3;1-4(2)3;1-2/h13-14H,2-12H2,1H3;1,3,10H2,2,4-5H3;2,4-6H2,1,3H3;4H,1-3H3;1-2H3/b;9-8+;;;.
What are the key properties of ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine?
ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine has a molecular weight of 520.98 g/mol, XLogP of 11.69, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-heptylcyclohexanamine;2-methylhex-1-ene;2-methylpropane;(3E)-2,4,5-trimethylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 164855677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).