2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

C37H37BrN2O — CID 71575487

IUPAC2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCCc3ccccc3)cc1n2CCCc1ccccc1.[Br-]
InChIInChI=1S/C37H37N2O.BrH/c1-29-37-35(23-25-38(29)28-32-17-9-4-10-18-32)34-22-21-33(40-26-12-20-31-15-7-3-8-16-31)27-36(34)39(37)24-11-19-30-13-5-2-6-14-30;/h2-10,13-18,21-23,25,27H,11-12,19-20,24,26,28H2,1H3;1H/q+1;/p-1
InChIKeyHGLGAJPVMSZZFE-UHFFFAOYSA-M
MW605.62 g/mol
LogP5.09
Rot. Bonds11

About 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 71575487) has the molecular formula C37H37BrN2O and a molecular weight of 605.62 g/mol. Its IUPAC name is 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID71575487
Molecular FormulaC37H37BrN2O
Molecular Weight605.62 g/mol
Exact Mass604.21
IUPAC Name2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCCc3ccccc3)cc1n2CCCc1ccccc1.[Br-]
InChIInChI=1S/C37H37N2O.BrH/c1-29-37-35(23-25-38(29)28-32-17-9-4-10-18-32)34-22-21-33(40-26-12-20-31-15-7-3-8-16-31)27-36(34)39(37)24-11-19-30-13-5-2-6-14-30;/h2-10,13-18,21-23,25,27H,11-12,19-20,24,26,28H2,1H3;1H/q+1;/p-1
InChIKeyHGLGAJPVMSZZFE-UHFFFAOYSA-M
XLogP5.09
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (CID 71575487) is 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCCc3ccccc3)cc1n2CCCc1ccccc1.[Br-].
What is the InChIKey of 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is HGLGAJPVMSZZFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H37N2O.BrH/c1-29-37-35(23-25-38(29)28-32-17-9-4-10-18-32)34-22-21-33(40-26-12-20-31-15-7-3-8-16-31)27-36(34)39(37)24-11-19-30-13-5-2-6-14-30;/h2-10,13-18,21-23,25,27H,11-12,19-20,24,26,28H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 605.62 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-7-(3-phenylpropoxy)-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 71575487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).