bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium

C18H46N6+2 — CID 140942989

IUPACbis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium
SMILESC[N+](CCCN)(CCCN)CCCC[N+](C)(CCCN)CCCN
InChIInChI=1S/C18H46N6/c1-23(15-5-9-19,16-6-10-20)13-3-4-14-24(2,17-7-11-21)18-8-12-22/h3-22H2,1-2H3/q+2
InChIKeyZRPSAZMLCRTWRS-UHFFFAOYSA-N
MW346.61 g/mol
LogP0.05
Rot. Bonds17

About bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium

bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium (PubChem CID 140942989) has the molecular formula C18H46N6+2 and a molecular weight of 346.61 g/mol. Its IUPAC name is bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium.

Molecular Properties

Compound Namebis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium
PubChem CID140942989
Molecular FormulaC18H46N6+2
Molecular Weight346.61 g/mol
Exact Mass346.38
IUPAC Namebis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium
SMILESC[N+](CCCN)(CCCN)CCCC[N+](C)(CCCN)CCCN
InChIInChI=1S/C18H46N6/c1-23(15-5-9-19,16-6-10-20)13-3-4-14-24(2,17-7-11-21)18-8-12-22/h3-22H2,1-2H3/q+2
InChIKeyZRPSAZMLCRTWRS-UHFFFAOYSA-N
XLogP0.05
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195
3-aminopropyl(trimethyl)azanium;hydrochloride
CID 173485800
17-aminoheptadecyl(trimethyl)azanium
CID 155769924
19-aminononadecyl(trimethyl)azanium
CID 155769982
bis(3-aminopropyl)-dimethylazanium;chloride;dihydrochloride
CID 86656190
14-aminotetradecyl(trimethyl)azanium
CID 155769967
15-aminopentadecyl(trimethyl)azanium
CID 155769921
3-aminopropyl-methyl-bis(2-tetradecoxyethyl)azanium
CID 15521500
3-aminopropyl-heptadecyl-dimethylazanium
CID 142713048
12-aminododecyl(trimethyl)azanium;azane;hydrate
CID 174892223
dibutyl-methyl-pentylazanium
CID 21452154
heptadecyl-dihexadecyl-methylazanium
CID 174998798

Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium?
The IUPAC name of bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium (CID 140942989) is bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium.
What is the SMILES notation for bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium?
The canonical SMILES for bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium is C[N+](CCCN)(CCCN)CCCC[N+](C)(CCCN)CCCN.
What is the InChIKey of bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium?
The InChIKey is ZRPSAZMLCRTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H46N6/c1-23(15-5-9-19,16-6-10-20)13-3-4-14-24(2,17-7-11-21)18-8-12-22/h3-22H2,1-2H3/q+2.
What are the key properties of bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium?
bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium has a molecular weight of 346.61 g/mol, XLogP of 0.05, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium is sourced from PubChem (CID 140942989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).