ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine

C34H53FN4 — CID 143347279

IUPACethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine
SMILESC=C/N=C(\C)N(C)CC(=C)C.C=CC(=C)/C=C(\C)NC/C(C)=C(F)/C=C\C(=C/C)CNC(=C)C(=C)C=C.CC
InChIInChI=1S/C23H31FN2.C9H16N2.C2H6/c1-9-17(4)14-20(7)25-15-19(6)23(24)13-12-22(11-3)16-26-21(8)18(5)10-2;1-6-10-9(4)11(5)7-8(2)3;1-2/h9-14,25-26H,1-2,4-5,8,15-16H2,3,6-7H3;6H,1-2,7H2,3-5H3;1-2H3/b13-12-,20-14+,22-11+,23-19-;10-9+;
InChIKeyBLSWDHSMXFZGRW-CEYJKFEOSA-N
MW536.82 g/mol
LogP8.90
Rot. Bonds15

About ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine

ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine (PubChem CID 143347279) has the molecular formula C34H53FN4 and a molecular weight of 536.82 g/mol. Its IUPAC name is ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine.

Molecular Properties

Compound Nameethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine
PubChem CID143347279
Molecular FormulaC34H53FN4
Molecular Weight536.82 g/mol
Exact Mass536.43
IUPAC Nameethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine
SMILESC=C/N=C(\C)N(C)CC(=C)C.C=CC(=C)/C=C(\C)NC/C(C)=C(F)/C=C\C(=C/C)CNC(=C)C(=C)C=C.CC
InChIInChI=1S/C23H31FN2.C9H16N2.C2H6/c1-9-17(4)14-20(7)25-15-19(6)23(24)13-12-22(11-3)16-26-21(8)18(5)10-2;1-6-10-9(4)11(5)7-8(2)3;1-2/h9-14,25-26H,1-2,4-5,8,15-16H2,3,6-7H3;6H,1-2,7H2,3-5H3;1-2H3/b13-12-,20-14+,22-11+,23-19-;10-9+;
InChIKeyBLSWDHSMXFZGRW-CEYJKFEOSA-N
XLogP8.90
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.82
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine with MolForge

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Related Compounds

N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide
CID 123669469
(2Z,4E,5Z)-4-ethylidene-1-(3-fluoro-3-methylazetidin-1-yl)-1-methyliminonona-2,5-diene-3,7-diamine
CID 132025250
N-[(Z)-2-amino-1-[1,3-dimethyl-2-(trifluoromethyl)-2H-pyridin-5-yl]ethenyl]-N'-methylethanimidamide
CID 146489762
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
CID 137257099
7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine
CID 138711198
(E)-N'-ethenyl-2-methyl-3-(methylamino)-N-[(3E,5E)-2,5,6,7-tetramethylocta-1,3,5,7-tetraen-3-yl]but-2-enimidamide
CID 139469997
N-[2-[[(2Z,4Z)-3-[[(Z,2E)-2-(aminomethylidene)pent-3-enyl]amino]-6-methylocta-2,4-dien-2-yl]-methylamino]ethyl]-N'-[(Z)-1-aminoprop-1-en-2-yl]-N-methylpropanimidamide
CID 144222133
N-[(E)-2-amino-3-[[(1Z)-2-methylbuta-1,3-dienyl]-[(Z)-2-methylidenepent-3-enyl]amino]prop-1-enyl]-N'-but-3-enylethanimidamide
CID 156421168
2-[4-aminobutyl-[2-(5-methyl-1,2-dihydropyridin-6-yl)ethyl]amino]-N-ethenyl-N,N'-dimethylethanimidamide
CID 156421198
N-[(3E)-3-(1-ethenyl-5-methyl-2-pyridinylidene)but-1-en-2-yl]-N',2-dimethylpropanimidamide
CID 164594772
(5Z,6E)-6-[(Z)-but-2-enylidene]-4-N-butyl-2-N-methyl-5-prop-2-enylidene-4-N-propylpyridine-2,4-diamine;ethane
CID 171501045
N'-but-3-enyl-N-[(3Z,5Z)-5,8-dimethyl-6-(methylaminomethyl)nona-3,5,7-trienyl]-N-ethenylethanimidamide
CID 173817334

Frequently Asked Questions

What is the IUPAC name of ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine?
The IUPAC name of ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine (CID 143347279) is ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine.
What is the SMILES notation for ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine?
The canonical SMILES for ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine is C=C/N=C(\C)N(C)CC(=C)C.C=CC(=C)/C=C(\C)NC/C(C)=C(F)/C=C\C(=C/C)CNC(=C)C(=C)C=C.CC.
What is the InChIKey of ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine?
The InChIKey is BLSWDHSMXFZGRW-CEYJKFEOSA-N. The full InChI is InChI=1S/C23H31FN2.C9H16N2.C2H6/c1-9-17(4)14-20(7)25-15-19(6)23(24)13-12-22(11-3)16-26-21(8)18(5)10-2;1-6-10-9(4)11(5)7-8(2)3;1-2/h9-14,25-26H,1-2,4-5,8,15-16H2,3,6-7H3;6H,1-2,7H2,3-5H3;1-2H3/b13-12-,20-14+,22-11+,23-19-;10-9+;.
What are the key properties of ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine?
ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine has a molecular weight of 536.82 g/mol, XLogP of 8.90, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine is sourced from PubChem (CID 143347279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).