(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;ethane;methanamine

C34H66N4 — CID 176931789

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;ethane;methanamine
SMILESC=C(C/C=N/C(=C\C(=C\CC(=C/C)/C=C/C)CC)C(CC)CCN)C1=CCCNC1.CC.CC.CC.CN
InChIInChI=1S/C27H43N3.3C2H6.CH5N/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;4*1-2/h6-7,11-12,14,19-20,25,29H,5,8-10,13,15-18,21,28H2,1-4H3;3*1-2H3;2H2,1H3/b11-6+,23-7+,24-14+,27-20-,30-19+;;;;
InChIKeyXMCMEQJDKFWSKE-WYUFEJKGSA-N
MW530.93 g/mol
LogP9.08
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;ethane;methanamine

(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;ethane;methanamine (PubChem CID 176931789) has the molecular formula C34H66N4 and a molecular weight of 530.93 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;ethane;methanamine.

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;ethane;methanamine
PubChem CID176931789
Molecular FormulaC34H66N4
Molecular Weight530.93 g/mol
Exact Mass530.53
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;ethane;methanamine
SMILESC=C(C/C=N/C(=C\C(=C\CC(=C/C)/C=C/C)CC)C(CC)CCN)C1=CCCNC1.CC.CC.CC.CN
InChIInChI=1S/C27H43N3.3C2H6.CH5N/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;4*1-2/h6-7,11-12,14,19-20,25,29H,5,8-10,13,15-18,21,28H2,1-4H3;3*1-2H3;2H2,1H3/b11-6+,23-7+,24-14+,27-20-,30-19+;;;;
InChIKeyXMCMEQJDKFWSKE-WYUFEJKGSA-N
XLogP9.08
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;ethane;methanamine with MolForge

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Related Compounds

N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine
CID 88998013
(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
(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine
CID 88933588
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
N-[2-(2,3-dihydropyridin-5-yl)ethyl]-4-methylcyclohexa-1,5-dien-1-amine
CID 89503221
6-(6-Ethyl-3,4-dihydropyridin-4-yl)-2,3,4,4a-tetrahydroisoquinolin-8-amine
CID 89738430
N-[1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-3-iminopropan-1-amine
CID 90048178
N,2-dimethyl-3-[(3Z)-4-[1-(2-methylpropyl)piperidin-4-yl]hepta-1,3-dien-3-yl]iminopropan-1-amine
CID 91241257

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;ethane;methanamine?
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;ethane;methanamine (CID 176931789) 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;ethane;methanamine.
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;ethane;methanamine?
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;ethane;methanamine is C=C(C/C=N/C(=C\C(=C\CC(=C/C)/C=C/C)CC)C(CC)CCN)C1=CCCNC1.CC.CC.CC.CN.
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;ethane;methanamine?
The InChIKey is XMCMEQJDKFWSKE-WYUFEJKGSA-N. The full InChI is InChI=1S/C27H43N3.3C2H6.CH5N/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;4*1-2/h6-7,11-12,14,19-20,25,29H,5,8-10,13,15-18,21,28H2,1-4H3;3*1-2H3;2H2,1H3/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;ethane;methanamine?
(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;ethane;methanamine has a molecular weight of 530.93 g/mol, XLogP of 9.08, 13 rotatable bonds, 3 hydrogen bond donors, and 4 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;ethane;methanamine is sourced from PubChem (CID 176931789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).