1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride

C34H43ClN4 — CID 135925114

IUPAC1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride
SMILESCC1(C)Cc2c([nH]c3ccccc23)C(CCCCCCCCC2=NC(C)(C)Cc3c2[nH]c2ccccc32)=N1.Cl
InChIInChI=1S/C34H42N4.ClH/c1-33(2)21-25-23-15-11-13-17-27(23)35-31(25)29(37-33)19-9-7-5-6-8-10-20-30-32-26(22-34(3,4)38-30)24-16-12-14-18-28(24)36-32;/h11-18,35-36H,5-10,19-22H2,1-4H3;1H
InChIKeyOYOJHUZMTWDSTE-UHFFFAOYSA-N
MW543.20 g/mol
LogP9.14
Rot. Bonds9

About 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride

1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride (PubChem CID 135925114) has the molecular formula C34H43ClN4 and a molecular weight of 543.20 g/mol. Its IUPAC name is 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride
PubChem CID135925114
Molecular FormulaC34H43ClN4
Molecular Weight543.20 g/mol
Exact Mass542.32
IUPAC Name1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride
SMILESCC1(C)Cc2c([nH]c3ccccc23)C(CCCCCCCCC2=NC(C)(C)Cc3c2[nH]c2ccccc32)=N1.Cl
InChIInChI=1S/C34H42N4.ClH/c1-33(2)21-25-23-15-11-13-17-27(23)35-31(25)29(37-33)19-9-7-5-6-8-10-20-30-32-26(22-34(3,4)38-30)24-16-12-14-18-28(24)36-32;/h11-18,35-36H,5-10,19-22H2,1-4H3;1H
InChIKeyOYOJHUZMTWDSTE-UHFFFAOYSA-N
XLogP9.14
TPSA56.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.20
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride?
The IUPAC name of 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride (CID 135925114) is 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride is CC1(C)Cc2c([nH]c3ccccc23)C(CCCCCCCCC2=NC(C)(C)Cc3c2[nH]c2ccccc32)=N1.Cl.
What is the InChIKey of 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride?
The InChIKey is OYOJHUZMTWDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4.ClH/c1-33(2)21-25-23-15-11-13-17-27(23)35-31(25)29(37-33)19-9-7-5-6-8-10-20-30-32-26(22-34(3,4)38-30)24-16-12-14-18-28(24)36-32;/h11-18,35-36H,5-10,19-22H2,1-4H3;1H.
What are the key properties of 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride?
1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride has a molecular weight of 543.20 g/mol, XLogP of 9.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3,3-dimethyl-4,9-dihydropyrido[3,4-b]indol-1-yl)octyl]-3,3-dimethyl-4,9-dihydropyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 135925114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).