(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine

C23H32N2 — CID 138565172

IUPAC(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine
SMILESC=C/C=C\C(=C/C)CN/C(=C/C(=C\C)C1=C(C)CN=C1C)C(=C)CC
InChIInChI=1S/C23H32N2/c1-8-12-13-20(10-3)16-25-22(17(5)9-2)14-21(11-4)23-18(6)15-24-19(23)7/h8,10-14,25H,1,5,9,15-16H2,2-4,6-7H3/b13-12-,20-10+,21-11+,22-14+
InChIKeyTZQZUAMJRMXYJF-SMDDGNDZSA-N
MW336.52 g/mol
LogP5.85
Rot. Bonds9

About (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine

(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine (PubChem CID 138565172) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine.

Molecular Properties

Compound Name(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine
PubChem CID138565172
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Name(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine
SMILESC=C/C=C\C(=C/C)CN/C(=C/C(=C\C)C1=C(C)CN=C1C)C(=C)CC
InChIInChI=1S/C23H32N2/c1-8-12-13-20(10-3)16-25-22(17(5)9-2)14-21(11-4)23-18(6)15-24-19(23)7/h8,10-14,25H,1,5,9,15-16H2,2-4,6-7H3/b13-12-,20-10+,21-11+,22-14+
InChIKeyTZQZUAMJRMXYJF-SMDDGNDZSA-N
XLogP5.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine?
The IUPAC name of (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine (CID 138565172) is (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine.
What is the SMILES notation for (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine?
The canonical SMILES for (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine is C=C/C=C\C(=C/C)CN/C(=C/C(=C\C)C1=C(C)CN=C1C)C(=C)CC.
What is the InChIKey of (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine?
The InChIKey is TZQZUAMJRMXYJF-SMDDGNDZSA-N. The full InChI is InChI=1S/C23H32N2/c1-8-12-13-20(10-3)16-25-22(17(5)9-2)14-21(11-4)23-18(6)15-24-19(23)7/h8,10-14,25H,1,5,9,15-16H2,2-4,6-7H3/b13-12-,20-10+,21-11+,22-14+.
What are the key properties of (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine?
(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine has a molecular weight of 336.52 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine is sourced from PubChem (CID 138565172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).