1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine

C9H20N5+ — CID 142305755

IUPAC1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine
SMILESNCCCn1cc[n+](CCCN)c1N
InChIInChI=1S/C9H19N5/c10-3-1-5-13-7-8-14(9(13)12)6-2-4-11/h7-8,12H,1-6,10-11H2/p+1
InChIKeyQLXCLASBXGUWOW-UHFFFAOYSA-O
MW198.29 g/mol
LogP-0.94
Rot. Bonds6

About 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine

1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine (PubChem CID 142305755) has the molecular formula C9H20N5+ and a molecular weight of 198.29 g/mol. Its IUPAC name is 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine.

Molecular Properties

Compound Name1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine
PubChem CID142305755
Molecular FormulaC9H20N5+
Molecular Weight198.29 g/mol
Exact Mass198.17
IUPAC Name1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine
SMILESNCCCn1cc[n+](CCCN)c1N
InChIInChI=1S/C9H19N5/c10-3-1-5-13-7-8-14(9(13)12)6-2-4-11/h7-8,12H,1-6,10-11H2/p+1
InChIKeyQLXCLASBXGUWOW-UHFFFAOYSA-O
XLogP-0.94
TPSA86.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropyl)-4-[[1-(3-aminopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]pyrazol-5-amine
CID 140852027
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine?
The IUPAC name of 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine (CID 142305755) is 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine.
What is the SMILES notation for 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine?
The canonical SMILES for 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine is NCCCn1cc[n+](CCCN)c1N.
What is the InChIKey of 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine?
The InChIKey is QLXCLASBXGUWOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N5/c10-3-1-5-13-7-8-14(9(13)12)6-2-4-11/h7-8,12H,1-6,10-11H2/p+1.
What are the key properties of 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine?
1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine has a molecular weight of 198.29 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-aminopropyl)imidazol-1-ium-2-amine is sourced from PubChem (CID 142305755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).