(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine

C34H57N3 — CID 143344580

IUPAC(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine
SMILESC=C(C)C/C(C)=C/C/C(=N\C(=C)CC)C(=C)N[C@@H](C)C(/C=C\C(=C)C(=C)CC)=C/C.C=C(C)CN.CC
InChIInChI=1S/C28H42N2.C4H9N.C2H6/c1-12-22(7)23(8)16-17-27(14-3)25(10)30-26(11)28(29-24(9)13-2)18-15-21(6)19-20(4)5;1-4(2)3-5;1-2/h14-17,25,30H,4,7-9,11-13,18-19H2,1-3,5-6,10H3;1,3,5H2,2H3;1-2H3/b17-16-,21-15+,27-14+,29-28+;;/t25-;;/m0../s1
InChIKeyFHHHVLQEAMMJRS-RJQUNUFSSA-N
MW507.85 g/mol
LogP9.72
Rot. Bonds15

About (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine

(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine (PubChem CID 143344580) has the molecular formula C34H57N3 and a molecular weight of 507.85 g/mol. Its IUPAC name is (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine
PubChem CID143344580
Molecular FormulaC34H57N3
Molecular Weight507.85 g/mol
Exact Mass507.46
IUPAC Name(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine
SMILESC=C(C)C/C(C)=C/C/C(=N\C(=C)CC)C(=C)N[C@@H](C)C(/C=C\C(=C)C(=C)CC)=C/C.C=C(C)CN.CC
InChIInChI=1S/C28H42N2.C4H9N.C2H6/c1-12-22(7)23(8)16-17-27(14-3)25(10)30-26(11)28(29-24(9)13-2)18-15-21(6)19-20(4)5;1-4(2)3-5;1-2/h14-17,25,30H,4,7-9,11-13,18-19H2,1-3,5-6,10H3;1,3,5H2,2H3;1-2H3/b17-16-,21-15+,27-14+,29-28+;;/t25-;;/m0../s1
InChIKeyFHHHVLQEAMMJRS-RJQUNUFSSA-N
XLogP9.72
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine with MolForge

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Related Compounds

(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
CID 137465231
(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
CID 137465240
2-N-[(3Z,5Z)-7-[[[(5E)-3-[(E)-1-(ethylideneamino)prop-1-en-2-yl]imino-6,7-dimethylocta-1,5,7-trien-2-yl]amino]methyl]-4-fluoroocta-3,5,7-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143344314
(E)-N-[(1E,3E)-1-(3,3-difluorobutan-2-ylideneamino)hepta-1,3-dien-2-yl]-2-[(Z)-prop-1-enyl]imino-3-propylhex-3-en-1-amine
CID 169205430
Hexahydroazonino[5,6-b]indole
CID 129799442
N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine
CID 135020789
(7E)-1,2,3,4,5,6-hexahydroazonino[5,4-b]indol-8-ium
CID 135039127
N-methyl-2-[(2E)-2-(3-methylbut-2-enylidene)indol-3-yl]ethanamine
CID 139247713
(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine
CID 143344415
5-(difluoromethyl)-N-[(5Z)-7-methyliminonona-2,5-dien-4-yl]cyclohepta-1,3,5-trien-1-amine
CID 143431231
N'-[7-(4-aminobutylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]butane-1,4-diamine
CID 101917798

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine?
The IUPAC name of (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine (CID 143344580) is (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine.
What is the SMILES notation for (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine?
The canonical SMILES for (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine is C=C(C)C/C(C)=C/C/C(=N\C(=C)CC)C(=C)N[C@@H](C)C(/C=C\C(=C)C(=C)CC)=C/C.C=C(C)CN.CC.
What is the InChIKey of (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine?
The InChIKey is FHHHVLQEAMMJRS-RJQUNUFSSA-N. The full InChI is InChI=1S/C28H42N2.C4H9N.C2H6/c1-12-22(7)23(8)16-17-27(14-3)25(10)30-26(11)28(29-24(9)13-2)18-15-21(6)19-20(4)5;1-4(2)3-5;1-2/h14-17,25,30H,4,7-9,11-13,18-19H2,1-3,5-6,10H3;1,3,5H2,2H3;1-2H3/b17-16-,21-15+,27-14+,29-28+;;/t25-;;/m0../s1.
What are the key properties of (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine?
(Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine has a molecular weight of 507.85 g/mol, XLogP of 9.72, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3E)-N-[(5E)-3-but-1-en-2-ylimino-6,8-dimethylnona-1,5,8-trien-2-yl]-3-ethylidene-6,7-dimethylidenenon-4-en-2-amine;ethane;2-methylprop-2-en-1-amine is sourced from PubChem (CID 143344580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).