(4,6-dichloro-1,3,5-triazinan-2-yl)chloranium

C3H7Cl3N3+ — CID 163819832

IUPAC(4,6-dichloro-1,3,5-triazinan-2-yl)chloranium
SMILESClC1NC(Cl)NC([ClH+])N1
InChIInChI=1S/C3H7Cl3N3/c4-1-7-2(5)9-3(6)8-1/h1-4,7-9H/q+1
InChIKeyNUKQQTRMDQCNMJ-UHFFFAOYSA-N
MW191.47 g/mol
LogP-0.62
Rot. Bonds

About (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium

(4,6-dichloro-1,3,5-triazinan-2-yl)chloranium (PubChem CID 163819832) has the molecular formula C3H7Cl3N3+ and a molecular weight of 191.47 g/mol. Its IUPAC name is (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium.

Molecular Properties

Compound Name(4,6-dichloro-1,3,5-triazinan-2-yl)chloranium
PubChem CID163819832
Molecular FormulaC3H7Cl3N3+
Molecular Weight191.47 g/mol
Exact Mass189.97
IUPAC Name(4,6-dichloro-1,3,5-triazinan-2-yl)chloranium
SMILESClC1NC(Cl)NC([ClH+])N1
InChIInChI=1S/C3H7Cl3N3/c4-1-7-2(5)9-3(6)8-1/h1-4,7-9H/q+1
InChIKeyNUKQQTRMDQCNMJ-UHFFFAOYSA-N
XLogP-0.62
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.47
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium?
The IUPAC name of (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium (CID 163819832) is (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium.
What is the SMILES notation for (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium?
The canonical SMILES for (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium is ClC1NC(Cl)NC([ClH+])N1.
What is the InChIKey of (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium?
The InChIKey is NUKQQTRMDQCNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl3N3/c4-1-7-2(5)9-3(6)8-1/h1-4,7-9H/q+1.
What are the key properties of (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium?
(4,6-dichloro-1,3,5-triazinan-2-yl)chloranium has a molecular weight of 191.47 g/mol, XLogP of -0.62, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1,3,5-triazinan-2-yl)chloranium is sourced from PubChem (CID 163819832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).