N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine

C14H33N5 — CID 166625523

IUPACN'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine
SMILESNCCCCNCCCCN1CCNCCNCC1
InChIInChI=1S/C14H33N5/c15-5-1-2-6-16-7-3-4-12-19-13-10-17-8-9-18-11-14-19/h16-18H,1-15H2
InChIKeyHTHCEMUOKXAHFB-UHFFFAOYSA-N
MW271.45 g/mol
LogP-0.41
Rot. Bonds9

About N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine

N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine (PubChem CID 166625523) has the molecular formula C14H33N5 and a molecular weight of 271.45 g/mol. Its IUPAC name is N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine
PubChem CID166625523
Molecular FormulaC14H33N5
Molecular Weight271.45 g/mol
Exact Mass271.27
IUPAC NameN'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine
SMILESNCCCCNCCCCN1CCNCCNCC1
InChIInChI=1S/C14H33N5/c15-5-1-2-6-16-7-3-4-12-19-13-10-17-8-9-18-11-14-19/h16-18H,1-15H2
InChIKeyHTHCEMUOKXAHFB-UHFFFAOYSA-N
XLogP-0.41
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
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'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine?
The IUPAC name of N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine (CID 166625523) is N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine is NCCCCNCCCCN1CCNCCNCC1.
What is the InChIKey of N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine?
The InChIKey is HTHCEMUOKXAHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33N5/c15-5-1-2-6-16-7-3-4-12-19-13-10-17-8-9-18-11-14-19/h16-18H,1-15H2.
What are the key properties of N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine?
N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine has a molecular weight of 271.45 g/mol, XLogP of -0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,4,7-triazonan-1-yl)butyl]butane-1,4-diamine is sourced from PubChem (CID 166625523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).