N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine

C14H21N5O2 — CID 135800221

IUPACN',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-]
InChIInChI=1S/C14H21N5O2/c1-4-17(5-2)9-8-15-14-16-19(21)12-7-6-11(3)10-13(12)18(14)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyXLBCPKVBBXYINT-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.56
Rot. Bonds6

About N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine

N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine (PubChem CID 135800221) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine
PubChem CID135800221
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC NameN',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-]
InChIInChI=1S/C14H21N5O2/c1-4-17(5-2)9-8-15-14-16-19(21)12-7-6-11(3)10-13(12)18(14)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyXLBCPKVBBXYINT-UHFFFAOYSA-N
XLogP0.56
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.56
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',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine (CID 135800221) is N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine is CCN(CC)CCNc1n[n+]([O-])c2ccc(C)cc2[n+]1[O-].
What is the InChIKey of N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine?
The InChIKey is XLBCPKVBBXYINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-4-17(5-2)9-8-15-14-16-19(21)12-7-6-11(3)10-13(12)18(14)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine?
N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine has a molecular weight of 291.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(6-methyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 135800221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).