(Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine

C14H19ClN2 — CID 144800111

IUPAC(Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
SMILESC=C/C(C)=C(\N=C/C)/N=C(C)/C=C\C(Cl)=C/C
InChIInChI=1S/C14H19ClN2/c1-6-11(4)14(16-8-3)17-12(5)9-10-13(15)7-2/h6-10H,1H2,2-5H3/b10-9-,13-7+,14-11+,16-8-,17-12+
InChIKeyBQVOCZCADNBFCD-YAPKTAACSA-N
MW250.77 g/mol
LogP4.65
Rot. Bonds5

About (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine

(Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine (PubChem CID 144800111) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
PubChem CID144800111
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name(Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
SMILESC=C/C(C)=C(\N=C/C)/N=C(C)/C=C\C(Cl)=C/C
InChIInChI=1S/C14H19ClN2/c1-6-11(4)14(16-8-3)17-12(5)9-10-13(15)7-2/h6-10H,1H2,2-5H3/b10-9-,13-7+,14-11+,16-8-,17-12+
InChIKeyBQVOCZCADNBFCD-YAPKTAACSA-N
XLogP4.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
The IUPAC name of (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine (CID 144800111) is (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine.
What is the SMILES notation for (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
The canonical SMILES for (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine is C=C/C(C)=C(\N=C/C)/N=C(C)/C=C\C(Cl)=C/C.
What is the InChIKey of (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
The InChIKey is BQVOCZCADNBFCD-YAPKTAACSA-N. The full InChI is InChI=1S/C14H19ClN2/c1-6-11(4)14(16-8-3)17-12(5)9-10-13(15)7-2/h6-10H,1H2,2-5H3/b10-9-,13-7+,14-11+,16-8-,17-12+.
What are the key properties of (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
(Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine has a molecular weight of 250.77 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine is sourced from PubChem (CID 144800111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).