N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine

C21H32N6 — CID 172966155

IUPACN',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine
SMILESCCCN(CCC)CCCCCCNc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C21H32N6/c1-3-14-27(15-4-2)16-10-6-5-9-13-22-21-24-20-19(25-26-21)17-11-7-8-12-18(17)23-20/h7-8,11-12H,3-6,9-10,13-16H2,1-2H3,(H2,22,23,24,26)
InChIKeyNCAKGHZOSSEUFI-UHFFFAOYSA-N
MW368.53 g/mol
LogP4.60
Rot. Bonds12

About N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine

N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine (PubChem CID 172966155) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine
PubChem CID172966155
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC NameN',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine
SMILESCCCN(CCC)CCCCCCNc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C21H32N6/c1-3-14-27(15-4-2)16-10-6-5-9-13-22-21-24-20-19(25-26-21)17-11-7-8-12-18(17)23-20/h7-8,11-12H,3-6,9-10,13-16H2,1-2H3,(H2,22,23,24,26)
InChIKeyNCAKGHZOSSEUFI-UHFFFAOYSA-N
XLogP4.60
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine?
The IUPAC name of N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine (CID 172966155) is N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine.
What is the SMILES notation for N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine?
The canonical SMILES for N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine is CCCN(CCC)CCCCCCNc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine?
The InChIKey is NCAKGHZOSSEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-3-14-27(15-4-2)16-10-6-5-9-13-22-21-24-20-19(25-26-21)17-11-7-8-12-18(17)23-20/h7-8,11-12H,3-6,9-10,13-16H2,1-2H3,(H2,22,23,24,26).
What are the key properties of N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine?
N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine has a molecular weight of 368.53 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dipropyl-N-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)hexane-1,6-diamine is sourced from PubChem (CID 172966155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).