2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium

C30H32N4O3+2 — CID 46222227

IUPAC2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C30H30N4O3/c1-3-7-27-23(5-1)25-9-11-33(21-29(25)31-27)13-15-35-17-19-37-20-18-36-16-14-34-12-10-26-24-6-2-4-8-28(24)32-30(26)22-34/h1-12,21-22H,13-20H2/p+2
InChIKeyBZSDSYSGDUHDMQ-UHFFFAOYSA-P
MW496.61 g/mol
LogP4.28
Rot. Bonds12

About 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium

2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 46222227) has the molecular formula C30H32N4O3+2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium
PubChem CID46222227
Molecular FormulaC30H32N4O3+2
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESc1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
InChIInChI=1S/C30H30N4O3/c1-3-7-27-23(5-1)25-9-11-33(21-29(25)31-27)13-15-35-17-19-37-20-18-36-16-14-34-12-10-26-24-6-2-4-8-28(24)32-30(26)22-34/h1-12,21-22H,13-20H2/p+2
InChIKeyBZSDSYSGDUHDMQ-UHFFFAOYSA-P
XLogP4.28
TPSA67.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium (CID 46222227) is 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium is c1ccc2c(c1)[nH]c1c[n+](CCOCCOCCOCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12.
What is the InChIKey of 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is BZSDSYSGDUHDMQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H30N4O3/c1-3-7-27-23(5-1)25-9-11-33(21-29(25)31-27)13-15-35-17-19-37-20-18-36-16-14-34-12-10-26-24-6-2-4-8-28(24)32-30(26)22-34/h1-12,21-22H,13-20H2/p+2.
What are the key properties of 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium?
2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 496.61 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)ethoxy]ethoxy]ethoxy]ethyl]-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 46222227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).