N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine

C15H22ClN5O2 — CID 135800181

IUPACN-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine
SMILESCCCN(CCC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C15H22ClN5O2/c1-3-8-19(9-4-2)10-7-17-15-18-21(23)13-6-5-12(16)11-14(13)20(15)22/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyBJSKOVWMBQSICW-UHFFFAOYSA-N
MW339.83 g/mol
LogP1.69
Rot. Bonds8

About N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine

N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine (PubChem CID 135800181) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine
PubChem CID135800181
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC NameN-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine
SMILESCCCN(CCC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C15H22ClN5O2/c1-3-8-19(9-4-2)10-7-17-15-18-21(23)13-6-5-12(16)11-14(13)20(15)22/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18)
InChIKeyBJSKOVWMBQSICW-UHFFFAOYSA-N
XLogP1.69
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
The IUPAC name of N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine (CID 135800181) is N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine.
What is the SMILES notation for N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
The canonical SMILES for N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine is CCCN(CCC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-].
What is the InChIKey of N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
The InChIKey is BJSKOVWMBQSICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c1-3-8-19(9-4-2)10-7-17-15-18-21(23)13-6-5-12(16)11-14(13)20(15)22/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,18).
What are the key properties of N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine has a molecular weight of 339.83 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine is sourced from PubChem (CID 135800181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).