(3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine

C25H29N3 — CID 173478401

IUPAC(3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine
SMILESC=C(N)/C(=C(C/C=C(\C)CC)/N=C(\C=C/C)c1ccccc1)c1ccccn1
InChIInChI=1S/C25H29N3/c1-5-12-22(21-13-8-7-9-14-21)28-24(17-16-19(3)6-2)25(20(4)26)23-15-10-11-18-27-23/h5,7-16,18H,4,6,17,26H2,1-3H3/b12-5-,19-16+,25-24-,28-22+
InChIKeyJGRLPOHBJQLOCY-XDWWILKJSA-N
MW371.53 g/mol
LogP6.08
Rot. Bonds8

About (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine

(3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine (PubChem CID 173478401) has the molecular formula C25H29N3 and a molecular weight of 371.53 g/mol. Its IUPAC name is (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine
PubChem CID173478401
Molecular FormulaC25H29N3
Molecular Weight371.53 g/mol
Exact Mass371.24
IUPAC Name(3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine
SMILESC=C(N)/C(=C(C/C=C(\C)CC)/N=C(\C=C/C)c1ccccc1)c1ccccn1
InChIInChI=1S/C25H29N3/c1-5-12-22(21-13-8-7-9-14-21)28-24(17-16-19(3)6-2)25(20(4)26)23-15-10-11-18-27-23/h5,7-16,18H,4,6,17,26H2,1-3H3/b12-5-,19-16+,25-24-,28-22+
InChIKeyJGRLPOHBJQLOCY-XDWWILKJSA-N
XLogP6.08
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine?
The IUPAC name of (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine (CID 173478401) is (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine.
What is the SMILES notation for (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine?
The canonical SMILES for (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine is C=C(N)/C(=C(C/C=C(\C)CC)/N=C(\C=C/C)c1ccccc1)c1ccccn1.
What is the InChIKey of (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine?
The InChIKey is JGRLPOHBJQLOCY-XDWWILKJSA-N. The full InChI is InChI=1S/C25H29N3/c1-5-12-22(21-13-8-7-9-14-21)28-24(17-16-19(3)6-2)25(20(4)26)23-15-10-11-18-27-23/h5,7-16,18H,4,6,17,26H2,1-3H3/b12-5-,19-16+,25-24-,28-22+.
What are the key properties of (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine?
(3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine has a molecular weight of 371.53 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-7-methyl-4-[[(Z)-1-phenylbut-2-enylidene]amino]-3-pyridin-2-ylnona-1,3,6-trien-2-amine is sourced from PubChem (CID 173478401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).