benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium

C24H29N3+2 — CID 3048095

IUPACbenzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium
SMILESCc1c2[nH]c3ccccc3c2cc[n+]1CCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C24H28N3/c1-19-24-22(21-12-7-8-13-23(21)25-24)14-16-26(19)15-9-17-27(2,3)18-20-10-5-4-6-11-20/h4-8,10-14,16H,9,15,17-18H2,1-3H3/q+1/p+1
InChIKeyCFWGZFYAGIBFNI-UHFFFAOYSA-O
MW359.52 g/mol
LogP4.58
Rot. Bonds6

About benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium

benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium (PubChem CID 3048095) has the molecular formula C24H29N3+2 and a molecular weight of 359.52 g/mol. Its IUPAC name is benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium
PubChem CID3048095
Molecular FormulaC24H29N3+2
Molecular Weight359.52 g/mol
Exact Mass359.24
IUPAC Namebenzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium
SMILESCc1c2[nH]c3ccccc3c2cc[n+]1CCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C24H28N3/c1-19-24-22(21-12-7-8-13-23(21)25-24)14-16-26(19)15-9-17-27(2,3)18-20-10-5-4-6-11-20/h4-8,10-14,16H,9,15,17-18H2,1-3H3/q+1/p+1
InChIKeyCFWGZFYAGIBFNI-UHFFFAOYSA-O
XLogP4.58
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium?
The IUPAC name of benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium (CID 3048095) is benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium?
The canonical SMILES for benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium is Cc1c2[nH]c3ccccc3c2cc[n+]1CCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium?
The InChIKey is CFWGZFYAGIBFNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N3/c1-19-24-22(21-12-7-8-13-23(21)25-24)14-16-26(19)15-9-17-27(2,3)18-20-10-5-4-6-11-20/h4-8,10-14,16H,9,15,17-18H2,1-3H3/q+1/p+1.
What are the key properties of benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium?
benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium has a molecular weight of 359.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium is sourced from PubChem (CID 3048095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).