N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide

C30H40N6 — CID 143343944

IUPACN-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide
SMILESC=C1C(C)=C(NCC2=CC=CC(CNC(=C)C(/C=C(\C)C(=C)C)=N/C(C)=N/C(N)=N/C)=CC2)/C1=C\C
InChIInChI=1S/C30H40N6/c1-10-27-21(5)22(6)29(27)34-18-26-13-11-12-25(14-15-26)17-33-23(7)28(16-20(4)19(2)3)35-24(8)36-30(31)32-9/h10-14,16,33-34H,2,5,7,15,17-18H2,1,3-4,6,8-9H3,(H2,31,32)/b20-16+,27-10-,35-28+,36-24+
InChIKeyNLDHWUIJGPIXNP-JCVYRWGTSA-N
MW484.69 g/mol
LogP5.61
Rot. Bonds9

About N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide

N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide (PubChem CID 143343944) has the molecular formula C30H40N6 and a molecular weight of 484.69 g/mol. Its IUPAC name is N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide.

Molecular Properties

Compound NameN-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide
PubChem CID143343944
Molecular FormulaC30H40N6
Molecular Weight484.69 g/mol
Exact Mass484.33
IUPAC NameN-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide
SMILESC=C1C(C)=C(NCC2=CC=CC(CNC(=C)C(/C=C(\C)C(=C)C)=N/C(C)=N/C(N)=N/C)=CC2)/C1=C\C
InChIInChI=1S/C30H40N6/c1-10-27-21(5)22(6)29(27)34-18-26-13-11-12-25(14-15-26)17-33-23(7)28(16-20(4)19(2)3)35-24(8)36-30(31)32-9/h10-14,16,33-34H,2,5,7,15,17-18H2,1,3-4,6,8-9H3,(H2,31,32)/b20-16+,27-10-,35-28+,36-24+
InChIKeyNLDHWUIJGPIXNP-JCVYRWGTSA-N
XLogP5.61
TPSA87.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.61
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide
CID 143342612
N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide
CID 143344774
N'-[7-(6-aminohexylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]hexane-1,6-diamine
CID 101917799
4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine
CID 131969119
(5E,7E,9Z)-N,N'-dimethyl-3-[(Z)-2-(methylamino)ethenyl]imino-7-prop-2-enylidenetrideca-5,9-dienimidamide
CID 132039068
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
CID 137257099
acetylene;N',2-dimethylpropanimidamide;ethane;(3Z)-N-(3-ethylimino-4-methylpent-1-en-2-yl)-7-methyl-5-propan-2-ylideneocta-3,7-dien-1-amine
CID 143342536
ethane;N-[2-[[(2E,5E)-2-ethenyl-4,7-dimethyl-6-propan-2-ylocta-2,5,7-trienyl]amino]-7,8-dimethylnona-1,5,8-trien-3-ylidene]-N'-(methyliminomethyl)ethanimidamide
CID 143343794
ethane;N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide
CID 143343943
N'-ethyl-N-[(4E)-2-[(4-fluoro-3-methylcyclohepta-1,3,5-trien-1-yl)methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]ethanimidamide;N-methylmethanimine
CID 143344773
(Z)-3-[[(2E)-2-but-3-enyl-4-(2-ethylpent-3-enylamino)-5-methylhexa-2,4-dienyl]amino]-N'-propan-2-ylprop-2-enimidamide
CID 170390810
(Z)-N-cyclohepta-1,6-dien-1-yl-3-[[(2Z,5E,7Z)-5-[2-(ethylamino)ethyl]nona-2,5,7-trienylidene]amino]-N'-methylprop-2-enimidamide
CID 174151233

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide?
The IUPAC name of N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide (CID 143343944) is N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide.
What is the SMILES notation for N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide?
The canonical SMILES for N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide is C=C1C(C)=C(NCC2=CC=CC(CNC(=C)C(/C=C(\C)C(=C)C)=N/C(C)=N/C(N)=N/C)=CC2)/C1=C\C.
What is the InChIKey of N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide?
The InChIKey is NLDHWUIJGPIXNP-JCVYRWGTSA-N. The full InChI is InChI=1S/C30H40N6/c1-10-27-21(5)22(6)29(27)34-18-26-13-11-12-25(14-15-26)17-33-23(7)28(16-20(4)19(2)3)35-24(8)36-30(31)32-9/h10-14,16,33-34H,2,5,7,15,17-18H2,1,3-4,6,8-9H3,(H2,31,32)/b20-16+,27-10-,35-28+,36-24+.
What are the key properties of N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide?
N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide has a molecular weight of 484.69 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-2-[[4-[[[(4Z)-4-ethylidene-2-methyl-3-methylidenecyclobuten-1-yl]amino]methyl]cyclohepta-1,4,6-trien-1-yl]methylamino]-5,6-dimethylhepta-1,4,6-trien-3-ylidene]-N'-(N'-methylcarbamimidoyl)ethanimidamide is sourced from PubChem (CID 143343944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).