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

C15H23N5O2 — CID 135800219

IUPACN-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine
SMILESCCCN(CCC)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C15H23N5O2/c1-3-10-18(11-4-2)12-9-16-15-17-20(22)14-8-6-5-7-13(14)19(15)21/h5-8H,3-4,9-12H2,1-2H3,(H,16,17)
InChIKeyRMYPSZJDNSYYAU-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.04
Rot. Bonds8

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

N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine (PubChem CID 135800219) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine
PubChem CID135800219
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC NameN-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine
SMILESCCCN(CCC)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C15H23N5O2/c1-3-10-18(11-4-2)12-9-16-15-17-20(22)14-8-6-5-7-13(14)19(15)21/h5-8H,3-4,9-12H2,1-2H3,(H,16,17)
InChIKeyRMYPSZJDNSYYAU-UHFFFAOYSA-N
XLogP1.04
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.04
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-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
The IUPAC name of N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine (CID 135800219) is N-(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-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
The canonical SMILES for N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine is CCCN(CCC)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
The InChIKey is RMYPSZJDNSYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-3-10-18(11-4-2)12-9-16-15-17-20(22)14-8-6-5-7-13(14)19(15)21/h5-8H,3-4,9-12H2,1-2H3,(H,16,17).
What are the key properties of N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine?
N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine has a molecular weight of 305.38 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)-N',N'-dipropylethane-1,2-diamine is sourced from PubChem (CID 135800219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).