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

C34H52N2 — CID 123173713

IUPACN-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
SMILESC=CC(C(C=CC)=CCC(C)=C(C=CCC(C)CC=CC)N(C)C(C)=CC)=C(C)C1=NC(C)CCC1
InChIInChI=1S/C34H52N2/c1-11-15-19-26(5)20-16-23-34(36(10)29(8)13-3)27(6)24-25-31(18-12-2)32(14-4)30(9)33-22-17-21-28(7)35-33/h11-16,18,23,25-26,28H,4,17,19-22,24H2,1-3,5-10H3
InChIKeyLYCSBNVOZWXDSO-UHFFFAOYSA-N
MW488.80 g/mol
LogP10.07
Rot. Bonds13

About 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

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 (PubChem CID 123173713) has the molecular formula C34H52N2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID123173713
Molecular FormulaC34H52N2
Molecular Weight488.80 g/mol
Exact Mass488.41
IUPAC NameN-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
SMILESC=CC(C(C=CC)=CCC(C)=C(C=CCC(C)CC=CC)N(C)C(C)=CC)=C(C)C1=NC(C)CCC1
InChIInChI=1S/C34H52N2/c1-11-15-19-26(5)20-16-23-34(36(10)29(8)13-3)27(6)24-25-31(18-12-2)32(14-4)30(9)33-22-17-21-28(7)35-33/h11-16,18,23,25-26,28H,4,17,19-22,24H2,1-3,5-10H3
InChIKeyLYCSBNVOZWXDSO-UHFFFAOYSA-N
XLogP10.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
2,2-Diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium
CID 123737759
N-[4-[[4-(3,3-dimethylbutan-2-ylideneamino)cyclohex-3-en-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-3,3-dimethylbutan-2-imine
CID 141858462
(3E,6Z)-8-cyclopropylidene-6-N-[(5Z,7E)-7-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylnona-5,7-dien-4-ylidene]-5-N,3-dimethylnona-1,3,6-triene-5,6-diimine;(Z)-3,4-dimethyloct-4-ene
CID 142511132
ethane;ethylcyclohexane;(4E,6Z)-6-[[(4Z,6Z)-6-ethylocta-4,6-dien-2-ylidene]amino]-5-methyl-2-methylidene-3-propan-2-ylidene-N,N-dipropylocta-4,6-dien-1-amine
CID 142919844
(Z)-8-ethenylimino-N-[(2E)-2-ethylidene-3-methylidenepentyl]-N-[(3E)-5-methylhexa-1,3-dien-3-yl]non-6-en-2-amine
CID 156487774
N-[(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]pent-2-en-2-yl]-N,6-dimethyloctan-3-amine;propane
CID 166548757
4-[4-but-1-en-2-yl-7-methylidene-3-(C-methyl-N-prop-2-enylcarbonimidoyl)cyclohepta-2,4-dien-1-yl]-N-propan-2-yl-N-propylpent-4-en-1-amine
CID 167265660
9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene
CID 168879557
1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine
CID 170019678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C(C=CC)=CCC(C)=C(C=CCC(C)CC=CC)N(C)C(C)=CC)=C(C)C1=NC(C)CCC1.
What is the InChIKey of 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?
The InChIKey is LYCSBNVOZWXDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2/c1-11-15-19-26(5)20-16-23-34(36(10)29(8)13-3)27(6)24-25-31(18-12-2)32(14-4)30(9)33-22-17-21-28(7)35-33/h11-16,18,23,25-26,28H,4,17,19-22,24H2,1-3,5-10H3.
What are the key properties of 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?
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 has a molecular weight of 488.80 g/mol, XLogP of 10.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123173713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).