[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate

C38H56N3O2+ — CID 53327419

IUPAC[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1
InChIInChI=1S/C38H56N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(42)43-30-41(4)26-24-37-35(29-41)34-27-31(2)19-22-36(34)40(37)25-23-33-21-20-32(3)39-28-33/h10-11,19-22,27-28H,5-9,12-18,23-26,29-30H2,1-4H3/q+1/b11-10+
InChIKeyHLEZFISXSZTYMK-ZHACJKMWSA-N
MW586.89 g/mol
LogP9.16
Rot. Bonds18

About [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate

[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate (PubChem CID 53327419) has the molecular formula C38H56N3O2+ and a molecular weight of 586.89 g/mol. Its IUPAC name is [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate.

Molecular Properties

Compound Name[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate
PubChem CID53327419
Molecular FormulaC38H56N3O2+
Molecular Weight586.89 g/mol
Exact Mass586.44
IUPAC Name[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1
InChIInChI=1S/C38H56N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(42)43-30-41(4)26-24-37-35(29-41)34-27-31(2)19-22-36(34)40(37)25-23-33-21-20-32(3)39-28-33/h10-11,19-22,27-28H,5-9,12-18,23-26,29-30H2,1-4H3/q+1/b11-10+
InChIKeyHLEZFISXSZTYMK-ZHACJKMWSA-N
XLogP9.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.89
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate
CID 139738845
4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol
CID 59368223
[5-[2-[2-[di(propan-2-yl)carbamoyloxymethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]ethyl]-2-methyl-2,6-dihydropyridin-6-ylium-1-yl]methyl N,N-di(propan-2-yl)carbamate
CID 123233560
(1R,12S)-5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylic acid
CID 67544775
8-chloro-5-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 123644290
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46208274
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82499865
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351

Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate?
The IUPAC name of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate (CID 53327419) is [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate.
What is the SMILES notation for [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate?
The canonical SMILES for [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate is CCCCCC/C=C/CCCCCCCC(=O)OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1.
What is the InChIKey of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate?
The InChIKey is HLEZFISXSZTYMK-ZHACJKMWSA-N. The full InChI is InChI=1S/C38H56N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(42)43-30-41(4)26-24-37-35(29-41)34-27-31(2)19-22-36(34)40(37)25-23-33-21-20-32(3)39-28-33/h10-11,19-22,27-28H,5-9,12-18,23-26,29-30H2,1-4H3/q+1/b11-10+.
What are the key properties of [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate?
[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate has a molecular weight of 586.89 g/mol, XLogP of 9.16, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl (E)-hexadec-9-enoate is sourced from PubChem (CID 53327419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).