(3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine

C35H55N4+ — CID 177002206

IUPAC(3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine
SMILESC=C(C[N+]1(CC(=C)NC(/C(C)=C\C)=C(/C)C(=C)NCC2CCCCC2)CCCCCC1)NCc1ccccc1
InChIInChI=1S/C35H55N4/c1-7-28(2)35(31(5)32(6)37-25-34-20-14-11-15-21-34)38-30(4)27-39(22-16-8-9-17-23-39)26-29(3)36-24-33-18-12-10-13-19-33/h7,10,12-13,18-19,34,36-38H,3-4,6,8-9,11,14-17,20-27H2,1-2,5H3/q+1/b28-7-,35-31-
InChIKeyMUFYZGGKICLFIN-WUVGKUHISA-N
MW531.85 g/mol
LogP7.71
Rot. Bonds14

About (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine

(3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine (PubChem CID 177002206) has the molecular formula C35H55N4+ and a molecular weight of 531.85 g/mol. Its IUPAC name is (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine.

Molecular Properties

Compound Name(3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine
PubChem CID177002206
Molecular FormulaC35H55N4+
Molecular Weight531.85 g/mol
Exact Mass531.44
IUPAC Name(3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine
SMILESC=C(C[N+]1(CC(=C)NC(/C(C)=C\C)=C(/C)C(=C)NCC2CCCCC2)CCCCCC1)NCc1ccccc1
InChIInChI=1S/C35H55N4/c1-7-28(2)35(31(5)32(6)37-25-34-20-14-11-15-21-34)38-30(4)27-39(22-16-8-9-17-23-39)26-29(3)36-24-33-18-12-10-13-19-33/h7,10,12-13,18-19,34,36-38H,3-4,6,8-9,11,14-17,20-27H2,1-2,5H3/q+1/b28-7-,35-31-
InChIKeyMUFYZGGKICLFIN-WUVGKUHISA-N
XLogP7.71
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.85
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine?
The IUPAC name of (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine (CID 177002206) is (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine.
What is the SMILES notation for (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine?
The canonical SMILES for (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine is C=C(C[N+]1(CC(=C)NC(/C(C)=C\C)=C(/C)C(=C)NCC2CCCCC2)CCCCCC1)NCc1ccccc1.
What is the InChIKey of (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine?
The InChIKey is MUFYZGGKICLFIN-WUVGKUHISA-N. The full InChI is InChI=1S/C35H55N4/c1-7-28(2)35(31(5)32(6)37-25-34-20-14-11-15-21-34)38-30(4)27-39(22-16-8-9-17-23-39)26-29(3)36-24-33-18-12-10-13-19-33/h7,10,12-13,18-19,34,36-38H,3-4,6,8-9,11,14-17,20-27H2,1-2,5H3/q+1/b28-7-,35-31-.
What are the key properties of (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine?
(3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine has a molecular weight of 531.85 g/mol, XLogP of 7.71, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-N-[3-[1-[2-(benzylamino)prop-2-enyl]azepan-1-ium-1-yl]prop-1-en-2-yl]-2-N-(cyclohexylmethyl)-3,5-dimethylhepta-1,3,5-triene-2,4-diamine is sourced from PubChem (CID 177002206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).