(2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride

C30H45ClN2O4 — CID 44523501

IUPAC(2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride
SMILESCCc1c(CCNC/C=C/C=C/CNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl
InChIInChI=1S/C30H44N2O4.ClH/c1-7-25-23(13-15-27(33-3)29(25)35-5)17-21-31-19-11-9-10-12-20-32-22-18-24-14-16-28(34-4)30(36-6)26(24)8-2;/h9-16,31-32H,7-8,17-22H2,1-6H3;1H/b11-9+,12-10+;
InChIKeyQBYSHYKQPBUXME-NVUWAARKSA-N
MW533.15 g/mol
LogP5.34
Rot. Bonds17

About (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride

(2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride (PubChem CID 44523501) has the molecular formula C30H45ClN2O4 and a molecular weight of 533.15 g/mol. Its IUPAC name is (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride.

Molecular Properties

Compound Name(2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride
PubChem CID44523501
Molecular FormulaC30H45ClN2O4
Molecular Weight533.15 g/mol
Exact Mass532.31
IUPAC Name(2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride
SMILESCCc1c(CCNC/C=C/C=C/CNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl
InChIInChI=1S/C30H44N2O4.ClH/c1-7-25-23(13-15-27(33-3)29(25)35-5)17-21-31-19-11-9-10-12-20-32-22-18-24-14-16-28(34-4)30(36-6)26(24)8-2;/h9-16,31-32H,7-8,17-22H2,1-6H3;1H/b11-9+,12-10+;
InChIKeyQBYSHYKQPBUXME-NVUWAARKSA-N
XLogP5.34
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.15
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride?
The IUPAC name of (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride (CID 44523501) is (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride.
What is the SMILES notation for (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride?
The canonical SMILES for (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride is CCc1c(CCNC/C=C/C=C/CNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.
What is the InChIKey of (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride?
The InChIKey is QBYSHYKQPBUXME-NVUWAARKSA-N. The full InChI is InChI=1S/C30H44N2O4.ClH/c1-7-25-23(13-15-27(33-3)29(25)35-5)17-21-31-19-11-9-10-12-20-32-22-18-24-14-16-28(34-4)30(36-6)26(24)8-2;/h9-16,31-32H,7-8,17-22H2,1-6H3;1H/b11-9+,12-10+;.
What are the key properties of (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride?
(2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride has a molecular weight of 533.15 g/mol, XLogP of 5.34, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hexa-2,4-diene-1,6-diamine;hydrochloride is sourced from PubChem (CID 44523501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).