ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine

C23H35N3 — CID 142939288

IUPACethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine
SMILESCC.[H]/N=C/C(C=C(/C=C\C=C/C)/C=C/NC)CCC1=C(C)N=CCC=C1
InChIInChI=1S/C21H29N3.C2H6/c1-4-5-6-9-19(13-15-23-3)16-20(17-22)11-12-21-10-7-8-14-24-18(21)2;1-2/h4-7,9-10,13-17,20,22-23H,8,11-12H2,1-3H3;1-2H3/b5-4-,9-6-,15-13+,19-16?,22-17+;
InChIKeyFYHYUDYBGMNPSQ-VCSNLOINSA-N
MW353.55 g/mol
LogP6.16
Rot. Bonds9

About ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine

ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine (PubChem CID 142939288) has the molecular formula C23H35N3 and a molecular weight of 353.55 g/mol. Its IUPAC name is ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine.

Molecular Properties

Compound Nameethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine
PubChem CID142939288
Molecular FormulaC23H35N3
Molecular Weight353.55 g/mol
Exact Mass353.28
IUPAC Nameethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine
SMILESCC.[H]/N=C/C(C=C(/C=C\C=C/C)/C=C/NC)CCC1=C(C)N=CCC=C1
InChIInChI=1S/C21H29N3.C2H6/c1-4-5-6-9-19(13-15-23-3)16-20(17-22)11-12-21-10-7-8-14-24-18(21)2;1-2/h4-7,9-10,13-17,20,22-23H,8,11-12H2,1-3H3;1-2H3/b5-4-,9-6-,15-13+,19-16?,22-17+;
InChIKeyFYHYUDYBGMNPSQ-VCSNLOINSA-N
XLogP6.16
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.16
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'}

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Related Compounds

(1Z,3E)-1-N,3-dimethyl-2-[(4Z,6Z)-5-methyl-7-(methylideneamino)octa-4,6-dien-2-yl]penta-1,3-diene-1,4-diamine
CID 132186036
(3E,5Z)-2,3-diethyl-N-methyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]octa-3,5-dien-1-imine;N-methylprop-1-en-2-amine
CID 142330018
(Z)-but-2-ene;4-ethylheptane;(Z,4E)-3-methanimidoyl-N-methyl-4-[(3-methylbut-3-en-2-ylideneamino)methylidene]hex-2-en-1-amine
CID 143756107
ethane;(1Z,4E,6Z,7Z)-5-ethenyl-N-methyl-6-(2-methyliminoethylidene)-3-[(1Z,3Z)-penta-1,3-dienyl]nona-1,4,7-trien-1-amine
CID 143914141
(1E,3E,5E)-6-[[(5E,7Z)-5-ethyl-2-methylidenedeca-5,7-dienylidene]amino]-N,4,5-trimethylhexa-1,3,5-trien-1-amine
CID 154979160
ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
CID 155589735
5-(1,2-dihydropyridin-4-yl)-4-methyl-4,5-dihydro-3H-azepine
CID 156221622
(1E,5E)-3-ethyl-4-imino-N-methyl-5-[(Z)-3-[(Z)-prop-1-enyl]iminobut-1-enyl]nona-1,5-dien-1-amine
CID 173761923
(1E,3Z)-4-N,2-dimethyl-3-[(2R)-4-methyliminobutan-2-yl]hexa-1,3,5-triene-1,4-diamine
CID 173762686
N'-ethenyl-2-ethyl-1-[3-[1-imino-3-(methylamino)propan-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyliminopent-1-ene-1,5-diamine
CID 173966068
(2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine
CID 142583534
(2E,4Z,6E,7Z)-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-7-methanimidoyl-N,9-dimethylundeca-2,4,7-trien-2-amine
CID 142584339

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine?
The IUPAC name of ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine (CID 142939288) is ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine.
What is the SMILES notation for ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine?
The canonical SMILES for ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine is CC.[H]/N=C/C(C=C(/C=C\C=C/C)/C=C/NC)CCC1=C(C)N=CCC=C1.
What is the InChIKey of ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine?
The InChIKey is FYHYUDYBGMNPSQ-VCSNLOINSA-N. The full InChI is InChI=1S/C21H29N3.C2H6/c1-4-5-6-9-19(13-15-23-3)16-20(17-22)11-12-21-10-7-8-14-24-18(21)2;1-2/h4-7,9-10,13-17,20,22-23H,8,11-12H2,1-3H3;1-2H3/b5-4-,9-6-,15-13+,19-16?,22-17+;.
What are the key properties of ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine?
ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine has a molecular weight of 353.55 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,4Z,6Z)-3-[2-methanimidoyl-4-(7-methyl-3H-azepin-6-yl)butylidene]-N-methylocta-1,4,6-trien-1-amine is sourced from PubChem (CID 142939288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).