4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium

C19H29N4+ — CID 91149031

IUPAC4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium
SMILESCc1cccnc1C[N+](C)(CCCCN)Cc1ncccc1C
InChIInChI=1S/C19H29N4/c1-16-8-6-11-21-18(16)14-23(3,13-5-4-10-20)15-19-17(2)9-7-12-22-19/h6-9,11-12H,4-5,10,13-15,20H2,1-3H3/q+1
InChIKeyMSHHPVXYBQIYIB-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.98
Rot. Bonds8

About 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium

4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium (PubChem CID 91149031) has the molecular formula C19H29N4+ and a molecular weight of 313.47 g/mol. Its IUPAC name is 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium.

Molecular Properties

Compound Name4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium
PubChem CID91149031
Molecular FormulaC19H29N4+
Molecular Weight313.47 g/mol
Exact Mass313.24
IUPAC Name4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium
SMILESCc1cccnc1C[N+](C)(CCCCN)Cc1ncccc1C
InChIInChI=1S/C19H29N4/c1-16-8-6-11-21-18(16)14-23(3,13-5-4-10-20)15-19-17(2)9-7-12-22-19/h6-9,11-12H,4-5,10,13-15,20H2,1-3H3/q+1
InChIKeyMSHHPVXYBQIYIB-UHFFFAOYSA-N
XLogP2.98
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium?
The IUPAC name of 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium (CID 91149031) is 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium.
What is the SMILES notation for 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium?
The canonical SMILES for 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium is Cc1cccnc1C[N+](C)(CCCCN)Cc1ncccc1C.
What is the InChIKey of 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium?
The InChIKey is MSHHPVXYBQIYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N4/c1-16-8-6-11-21-18(16)14-23(3,13-5-4-10-20)15-19-17(2)9-7-12-22-19/h6-9,11-12H,4-5,10,13-15,20H2,1-3H3/q+1.
What are the key properties of 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium?
4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium has a molecular weight of 313.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl-methyl-bis[(3-methyl-2-pyridinyl)methyl]azanium is sourced from PubChem (CID 91149031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).