N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine

C30H51N2+ — CID 91131011

IUPACN,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
SMILESC=C(CCC1C=C(C)CC/C1=N/C(C)C1C=CC(CCCCCCC)C[CH+]1)N(CC)CC
InChIInChI=1S/C30H51N2/c1-7-10-11-12-13-14-27-17-20-28(21-18-27)26(6)31-30-22-15-24(4)23-29(30)19-16-25(5)32(8-2)9-3/h17,20-21,23,26-29H,5,7-16,18-19,22H2,1-4,6H3/q+1/b31-30-
InChIKeyBJTTWUITUULUJH-KTMFPKCZSA-N
MW439.75 g/mol
LogP8.56
Rot. Bonds14

About N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine

N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine (PubChem CID 91131011) has the molecular formula C30H51N2+ and a molecular weight of 439.75 g/mol. Its IUPAC name is N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
PubChem CID91131011
Molecular FormulaC30H51N2+
Molecular Weight439.75 g/mol
Exact Mass439.40
IUPAC NameN,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
SMILESC=C(CCC1C=C(C)CC/C1=N/C(C)C1C=CC(CCCCCCC)C[CH+]1)N(CC)CC
InChIInChI=1S/C30H51N2/c1-7-10-11-12-13-14-27-17-20-28(21-18-27)26(6)31-30-22-15-24(4)23-29(30)19-16-25(5)32(8-2)9-3/h17,20-21,23,26-29H,5,7-16,18-19,22H2,1-4,6H3/q+1/b31-30-
InChIKeyBJTTWUITUULUJH-KTMFPKCZSA-N
XLogP8.56
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-ethyl-3,4-dihydro-2H-pyrrol-5-yl)hexan-2-yl]-5-propan-2-yl-2,3-dihydropyrrole
CID 90816833
1-[5-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)hexan-2-yl]-5-propan-2-yl-2,3-dihydropyrrole
CID 90979611
N-[(1R)-cyclohexa-2,4-dien-1-yl]-N-[(1S,4R)-4-[(4S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-6-(4-methylcyclohexa-1,3-dien-1-yl)-3,4-dihydropyridin-4-yl]cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-amine
CID 117809588
4-[4-(1-ethyl-4a,5,6,8a-tetrahydro-2H-quinolin-4-yl)butyl]-N,N-dimethylcyclohexen-1-amine
CID 117900751
N-but-2-en-2-yl-N,7,12-trimethyl-3-[1-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)ethylidene]-4-prop-1-enylhexadeca-1,4,7,9,14-pentaen-8-amine
CID 123173713
N,3,8-trimethyl-N-[7-(2-methyl-3-methylideneheptyl)iminooct-2-en-2-yl]non-7-en-1-amine
CID 123241621
[1-[4-(Ethylamino)cyclohex-3-en-1-yl]-4-methylpentan-3-ylidene]-methyl-(4-methylpent-1-en-2-yl)azanium
CID 123249569
N-ethyl-N-methyl-3-[4-(1,7,12-trimethyl-3,4,6,7,10,11-hexahydrocyclodeca[c]pyridin-3-yl)cyclohexa-1,5-dien-1-yl]propan-1-amine
CID 123440338
(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine
CID 129210471
(E)-4-ethenylimino-3-ethyl-N,7-dimethyl-N-propyldec-2-en-2-amine
CID 139397148
[6-Ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide
CID 141065261
N-(cyclohexylmethyl)-2-(6,7-dihydro-5H-indol-5-yl)-N-methylethanamine
CID 141165638

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine?
The IUPAC name of N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine (CID 91131011) is N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine.
What is the SMILES notation for N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine?
The canonical SMILES for N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine is C=C(CCC1C=C(C)CC/C1=N/C(C)C1C=CC(CCCCCCC)C[CH+]1)N(CC)CC.
What is the InChIKey of N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine?
The InChIKey is BJTTWUITUULUJH-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H51N2/c1-7-10-11-12-13-14-27-17-20-28(21-18-27)26(6)31-30-22-15-24(4)23-29(30)19-16-25(5)32(8-2)9-3/h17,20-21,23,26-29H,5,7-16,18-19,22H2,1-4,6H3/q+1/b31-30-.
What are the key properties of N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine?
N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine has a molecular weight of 439.75 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine is sourced from PubChem (CID 91131011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).