2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium

C16H21Cl2N2O+ — CID 123566788

IUPAC2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium
SMILESC=C(/C=[N+](\C)C(=C)C(Cl)=CC)C(=O)NC(C)=CC(Cl)=CC
InChIInChI=1S/C16H20Cl2N2O/c1-7-14(17)9-12(4)19-16(21)11(3)10-20(6)13(5)15(18)8-2/h7-10H,3,5H2,1-2,4,6H3/p+1/b12-9?,14-7?,15-8?,20-10+
InChIKeyUBWDPNSHPKQIOL-JYNFETLISA-O
MW328.26 g/mol
LogP4.07
Rot. Bonds6

About 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium

2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium (PubChem CID 123566788) has the molecular formula C16H21Cl2N2O+ and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium.

Molecular Properties

Compound Name2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium
PubChem CID123566788
Molecular FormulaC16H21Cl2N2O+
Molecular Weight328.26 g/mol
Exact Mass327.10
IUPAC Name2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium
SMILESC=C(/C=[N+](\C)C(=C)C(Cl)=CC)C(=O)NC(C)=CC(Cl)=CC
InChIInChI=1S/C16H20Cl2N2O/c1-7-14(17)9-12(4)19-16(21)11(3)10-20(6)13(5)15(18)8-2/h7-10H,3,5H2,1-2,4,6H3/p+1/b12-9?,14-7?,15-8?,20-10+
InChIKeyUBWDPNSHPKQIOL-JYNFETLISA-O
XLogP4.07
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide
CID 123446502

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium?
The IUPAC name of 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium (CID 123566788) is 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium.
What is the SMILES notation for 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium?
The canonical SMILES for 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium is C=C(/C=[N+](\C)C(=C)C(Cl)=CC)C(=O)NC(C)=CC(Cl)=CC.
What is the InChIKey of 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium?
The InChIKey is UBWDPNSHPKQIOL-JYNFETLISA-O. The full InChI is InChI=1S/C16H20Cl2N2O/c1-7-14(17)9-12(4)19-16(21)11(3)10-20(6)13(5)15(18)8-2/h7-10H,3,5H2,1-2,4,6H3/p+1/b12-9?,14-7?,15-8?,20-10+.
What are the key properties of 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium?
2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium has a molecular weight of 328.26 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium is sourced from PubChem (CID 123566788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).