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

C32H46N6 — CID 143343943

IUPACethane;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
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.CC
InChIInChI=1S/C30H40N6.C2H6/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;1-2/h10-14,16,33-34H,2,5,7,15,17-18H2,1,3-4,6,8-9H3,(H2,31,32);1-2H3/b20-16+,27-10-,35-28+,36-24+;
InChIKeyIUJGWGYQVAGFHZ-UTUQIPDVSA-N
MW514.76 g/mol
LogP6.63
Rot. Bonds9

About 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

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 (PubChem CID 143343943) has the molecular formula C32H46N6 and a molecular weight of 514.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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 CID143343943
Molecular FormulaC32H46N6
Molecular Weight514.76 g/mol
Exact Mass514.38
IUPAC Nameethane;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
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.CC
InChIInChI=1S/C30H40N6.C2H6/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;1-2/h10-14,16,33-34H,2,5,7,15,17-18H2,1,3-4,6,8-9H3,(H2,31,32);1-2H3/b20-16+,27-10-,35-28+,36-24+;
InChIKeyIUJGWGYQVAGFHZ-UTUQIPDVSA-N
XLogP6.63
TPSA87.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 56.63
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.CC.
What is the InChIKey of 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?
The InChIKey is IUJGWGYQVAGFHZ-UTUQIPDVSA-N. The full InChI is InChI=1S/C30H40N6.C2H6/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;1-2/h10-14,16,33-34H,2,5,7,15,17-18H2,1,3-4,6,8-9H3,(H2,31,32);1-2H3/b20-16+,27-10-,35-28+,36-24+;.
What are the key properties of 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?
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 has a molecular weight of 514.76 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143343943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).