1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one

C25H41N2O+ — CID 102054842

IUPAC1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2C[NH+](C)CC[C@H]21
InChIInChI=1S/C25H40N2O/c1-4-5-6-7-8-9-10-11-12-13-25(28)27-23-15-14-20(2)18-21(23)22-19-26(3)17-16-24(22)27/h14-15,18,22,24H,4-13,16-17,19H2,1-3H3/p+1/t22-,24-/m1/s1
InChIKeyYLNWPBWWKGKBPL-ISKFKSNPSA-O
MW385.62 g/mol
LogP4.63
Rot. Bonds10

About 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one

1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one (PubChem CID 102054842) has the molecular formula C25H41N2O+ and a molecular weight of 385.62 g/mol. Its IUPAC name is 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one
PubChem CID102054842
Molecular FormulaC25H41N2O+
Molecular Weight385.62 g/mol
Exact Mass385.32
IUPAC Name1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2C[NH+](C)CC[C@H]21
InChIInChI=1S/C25H40N2O/c1-4-5-6-7-8-9-10-11-12-13-25(28)27-23-15-14-20(2)18-21(23)22-19-26(3)17-16-24(22)27/h14-15,18,22,24H,4-13,16-17,19H2,1-3H3/p+1/t22-,24-/m1/s1
InChIKeyYLNWPBWWKGKBPL-ISKFKSNPSA-O
XLogP4.63
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one?
The IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one (CID 102054842) is 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one.
What is the SMILES notation for 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one?
The canonical SMILES for 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1c2ccc(C)cc2[C@H]2C[NH+](C)CC[C@H]21.
What is the InChIKey of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one?
The InChIKey is YLNWPBWWKGKBPL-ISKFKSNPSA-O. The full InChI is InChI=1S/C25H40N2O/c1-4-5-6-7-8-9-10-11-12-13-25(28)27-23-15-14-20(2)18-21(23)22-19-26(3)17-16-24(22)27/h14-15,18,22,24H,4-13,16-17,19H2,1-3H3/p+1/t22-,24-/m1/s1.
What are the key properties of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one?
1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one has a molecular weight of 385.62 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one is sourced from PubChem (CID 102054842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).