4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium

C17H21ClN3+ — CID 174366661

IUPAC4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium
SMILESC=C/C=C(\C=C)CC1=NC(Cl)[N+](CC2=CCCC=C2)=CN1
InChIInChI=1S/C17H20ClN3/c1-3-8-14(4-2)11-16-19-13-21(17(18)20-16)12-15-9-6-5-7-10-15/h3-4,6,8-10,13,17H,1-2,5,7,11-12H2/p+1/b14-8+
InChIKeyKSJZIWPTHHEJFF-RIYZIHGNSA-O
MW302.83 g/mol
LogP3.52
Rot. Bonds6

About 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium

4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium (PubChem CID 174366661) has the molecular formula C17H21ClN3+ and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium
PubChem CID174366661
Molecular FormulaC17H21ClN3+
Molecular Weight302.83 g/mol
Exact Mass302.14
IUPAC Name4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium
SMILESC=C/C=C(\C=C)CC1=NC(Cl)[N+](CC2=CCCC=C2)=CN1
InChIInChI=1S/C17H20ClN3/c1-3-8-14(4-2)11-16-19-13-21(17(18)20-16)12-15-9-6-5-7-10-15/h3-4,6,8-10,13,17H,1-2,5,7,11-12H2/p+1/b14-8+
InChIKeyKSJZIWPTHHEJFF-RIYZIHGNSA-O
XLogP3.52
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium?
The IUPAC name of 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium (CID 174366661) is 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium?
The canonical SMILES for 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium is C=C/C=C(\C=C)CC1=NC(Cl)[N+](CC2=CCCC=C2)=CN1.
What is the InChIKey of 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium?
The InChIKey is KSJZIWPTHHEJFF-RIYZIHGNSA-O. The full InChI is InChI=1S/C17H20ClN3/c1-3-8-14(4-2)11-16-19-13-21(17(18)20-16)12-15-9-6-5-7-10-15/h3-4,6,8-10,13,17H,1-2,5,7,11-12H2/p+1/b14-8+.
What are the key properties of 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium?
4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium has a molecular weight of 302.83 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(cyclohexa-1,5-dien-1-ylmethyl)-6-[(2Z)-2-ethenylpenta-2,4-dienyl]-1,4-dihydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 174366661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).