(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine

C27H43N3 — CID 176931790

IUPAC(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine
SMILESC=C(C/C=N/C(=C\C(=C\CC(=C/C)/C=C/C)CC)C(CC)CCN)C1=CCCNC1
InChIInChI=1S/C27H43N3/c1-6-11-23(7-2)13-14-24(8-3)20-27(25(9-4)15-17-28)30-19-16-22(5)26-12-10-18-29-21-26/h6-7,11-12,14,19-20,25,29H,5,8-10,13,15-18,21,28H2,1-4H3/b11-6+,23-7+,24-14+,27-20-,30-19+
InChIKeyMVHTXKKLKWZUKE-OBIXFREYSA-N
MW409.66 g/mol
LogP6.43
Rot. Bonds13

About (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine

(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine (PubChem CID 176931790) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine.

Molecular Properties

Compound Name(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine
PubChem CID176931790
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC Name(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine
SMILESC=C(C/C=N/C(=C\C(=C\CC(=C/C)/C=C/C)CC)C(CC)CCN)C1=CCCNC1
InChIInChI=1S/C27H43N3/c1-6-11-23(7-2)13-14-24(8-3)20-27(25(9-4)15-17-28)30-19-16-22(5)26-12-10-18-29-21-26/h6-7,11-12,14,19-20,25,29H,5,8-10,13,15-18,21,28H2,1-4H3/b11-6+,23-7+,24-14+,27-20-,30-19+
InChIKeyMVHTXKKLKWZUKE-OBIXFREYSA-N
XLogP6.43
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine
CID 137410324
(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
CID 156578570
N-[(3Z,7Z)-7-[(E)-1-fluoroprop-1-enyl]deca-1,3,7,9-tetraen-4-yl]-1-piperidin-4-ylmethanimine
CID 170199610
(4Z,7E)-4-ethyl-5-(ethylideneamino)-2-N-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methyl]-3-methylidenenona-1,4,7-triene-2,7-diamine
CID 143343651
(8S)-3-(1,1-difluoroethyl)-8-methyl-2,7,8,9-tetrahydro-1H-pyrido[3,2-b]azepine
CID 163578292
2-(2,3,4,5-Tetrahydropyridin-4-yl)-1,2-dihydropyridin-5-amine
CID 67424456
N-[(5Z,6E)-6-(aminomethylidene)-3-[4-(ethylamino)-3-methanimidoylcyclohexa-1,5-dien-1-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085355
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085394
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-ethyl-3,4-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085447
12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
CID 89108632
12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine
CID 89108640
N-[2-(2,3-dihydropyridin-5-yl)ethyl]-4-methylcyclohexa-1,5-dien-1-amine
CID 89503221

Frequently Asked Questions

What is the IUPAC name of (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine?
The IUPAC name of (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine (CID 176931790) is (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine.
What is the SMILES notation for (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine?
The canonical SMILES for (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine is C=C(C/C=N/C(=C\C(=C\CC(=C/C)/C=C/C)CC)C(CC)CCN)C1=CCCNC1.
What is the InChIKey of (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine?
The InChIKey is MVHTXKKLKWZUKE-OBIXFREYSA-N. The full InChI is InChI=1S/C27H43N3/c1-6-11-23(7-2)13-14-24(8-3)20-27(25(9-4)15-17-28)30-19-16-22(5)26-12-10-18-29-21-26/h6-7,11-12,14,19-20,25,29H,5,8-10,13,15-18,21,28H2,1-4H3/b11-6+,23-7+,24-14+,27-20-,30-19+.
What are the key properties of (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine?
(4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine has a molecular weight of 409.66 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E,9Z,10E)-3,6-diethyl-9-ethylidene-4-[3-(1,2,3,6-tetrahydropyridin-5-yl)but-3-enylideneamino]dodeca-4,6,10-trien-1-amine is sourced from PubChem (CID 176931790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).