(1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine

C18H20Cl2N4 — CID 178014475

IUPAC(1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine
SMILESC=C/C=C(C=C)/C(=N/N(C)C(/C=C(\N)Cl)=C(/N)Cl)c1ccccc1
InChIInChI=1S/C18H20Cl2N4/c1-4-9-13(5-2)17(14-10-7-6-8-11-14)23-24(3)15(18(20)22)12-16(19)21/h4-12H,1-2,21-22H2,3H3/b13-9+,16-12-,18-15+,23-17-
InChIKeyYNRFAHKUXAOJLT-BWKHYGHGSA-N
MW363.29 g/mol
LogP4.03
Rot. Bonds7

About (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine

(1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine (PubChem CID 178014475) has the molecular formula C18H20Cl2N4 and a molecular weight of 363.29 g/mol. Its IUPAC name is (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine.

Molecular Properties

Compound Name(1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine
PubChem CID178014475
Molecular FormulaC18H20Cl2N4
Molecular Weight363.29 g/mol
Exact Mass362.11
IUPAC Name(1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine
SMILESC=C/C=C(C=C)/C(=N/N(C)C(/C=C(\N)Cl)=C(/N)Cl)c1ccccc1
InChIInChI=1S/C18H20Cl2N4/c1-4-9-13(5-2)17(14-10-7-6-8-11-14)23-24(3)15(18(20)22)12-16(19)21/h4-12H,1-2,21-22H2,3H3/b13-9+,16-12-,18-15+,23-17-
InChIKeyYNRFAHKUXAOJLT-BWKHYGHGSA-N
XLogP4.03
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine?
The IUPAC name of (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine (CID 178014475) is (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine.
What is the SMILES notation for (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine?
The canonical SMILES for (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine is C=C/C=C(C=C)/C(=N/N(C)C(/C=C(\N)Cl)=C(/N)Cl)c1ccccc1.
What is the InChIKey of (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine?
The InChIKey is YNRFAHKUXAOJLT-BWKHYGHGSA-N. The full InChI is InChI=1S/C18H20Cl2N4/c1-4-9-13(5-2)17(14-10-7-6-8-11-14)23-24(3)15(18(20)22)12-16(19)21/h4-12H,1-2,21-22H2,3H3/b13-9+,16-12-,18-15+,23-17-.
What are the key properties of (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine?
(1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine has a molecular weight of 363.29 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1,4-dichloro-2-N-[(Z)-[(2E)-2-ethenyl-1-phenylpenta-2,4-dienylidene]amino]-2-N-methylbuta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 178014475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).