ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline

C35H44N4 — CID 144667720

IUPACethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline
SMILESC=C/C(CNCC)=C(C)\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(C4=CCC(C)C=C4)cccc3[nH]2)c1.CC
InChIInChI=1S/C33H38N4.C2H6/c1-7-24(20-35-9-3)22(5)27(8-2)26-17-18-30(34)29(19-26)23(6)33-36-31-12-10-11-28(32(31)37-33)25-15-13-21(4)14-16-25;1-2/h7-8,10-13,15-19,21,35H,1,6,9,14,20,34H2,2-5H3,(H,36,37);1-2H3/b24-22+,27-8+;
InChIKeyCLZIJBZBBWLTQP-LGHWQBAGSA-N
MW520.77 g/mol
LogP8.73
Rot. Bonds9

About ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline

ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline (PubChem CID 144667720) has the molecular formula C35H44N4 and a molecular weight of 520.77 g/mol. Its IUPAC name is ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline.

Molecular Properties

Compound Nameethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline
PubChem CID144667720
Molecular FormulaC35H44N4
Molecular Weight520.77 g/mol
Exact Mass520.36
IUPAC Nameethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline
SMILESC=C/C(CNCC)=C(C)\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(C4=CCC(C)C=C4)cccc3[nH]2)c1.CC
InChIInChI=1S/C33H38N4.C2H6/c1-7-24(20-35-9-3)22(5)27(8-2)26-17-18-30(34)29(19-26)23(6)33-36-31-12-10-11-28(32(31)37-33)25-15-13-21(4)14-16-25;1-2/h7-8,10-13,15-19,21,35H,1,6,9,14,20,34H2,2-5H3,(H,36,37);1-2H3/b24-22+,27-8+;
InChIKeyCLZIJBZBBWLTQP-LGHWQBAGSA-N
XLogP8.73
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline?
The IUPAC name of ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline (CID 144667720) is ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline.
What is the SMILES notation for ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline?
The canonical SMILES for ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline is C=C/C(CNCC)=C(C)\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(C4=CCC(C)C=C4)cccc3[nH]2)c1.CC.
What is the InChIKey of ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline?
The InChIKey is CLZIJBZBBWLTQP-LGHWQBAGSA-N. The full InChI is InChI=1S/C33H38N4.C2H6/c1-7-24(20-35-9-3)22(5)27(8-2)26-17-18-30(34)29(19-26)23(6)33-36-31-12-10-11-28(32(31)37-33)25-15-13-21(4)14-16-25;1-2/h7-8,10-13,15-19,21,35H,1,6,9,14,20,34H2,2-5H3,(H,36,37);1-2H3/b24-22+,27-8+;.
What are the key properties of ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline?
ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline has a molecular weight of 520.77 g/mol, XLogP of 8.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline is sourced from PubChem (CID 144667720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).