3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile

C19H30N3+ — CID 164541106

IUPAC3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile
SMILESCC(C)N(CCC1=C[N+](C)(C)C2C=CC=C(C#N)C12)C(C)C
InChIInChI=1S/C19H30N3/c1-14(2)21(15(3)4)11-10-17-13-22(5,6)18-9-7-8-16(12-20)19(17)18/h7-9,13-15,18-19H,10-11H2,1-6H3/q+1
InChIKeyPQEZUWVYZICTRU-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile

3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile (PubChem CID 164541106) has the molecular formula C19H30N3+ and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile
PubChem CID164541106
Molecular FormulaC19H30N3+
Molecular Weight300.47 g/mol
Exact Mass300.24
IUPAC Name3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile
SMILESCC(C)N(CCC1=C[N+](C)(C)C2C=CC=C(C#N)C12)C(C)C
InChIInChI=1S/C19H30N3/c1-14(2)21(15(3)4)11-10-17-13-22(5,6)18-9-7-8-16(12-20)19(17)18/h7-9,13-15,18-19H,10-11H2,1-6H3/q+1
InChIKeyPQEZUWVYZICTRU-UHFFFAOYSA-N
XLogP3.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile
CID 143465420
5-Fluoro-1,2-dimethyl-3a,4,5,7a-tetrahydroindole-3-carbonitrile
CID 143750236
1,3-Ditert-butyl-3a,7a-dihydroindole
CID 58816510
3-Ethyl-1-methyl-3a,7a-dihydroindole
CID 89347113
1,2-Dimethyl-3a,7a-dihydroindole-4-carbonitrile
CID 143750020
(3Z,5Z,8Z)-9-[(1Z)-buta-1,3-dienyl]-8-ethyl-1,7-dimethyl-2,7-dihydroazonine-5,6-dicarbonitrile
CID 146280273
9-[(1E,3Z)-1-cyanohexa-1,3-dienyl]-7-methyl-7-azabicyclo[4.3.1]deca-2,4,6(10),8-tetraene-2-carbonitrile
CID 146280488
2-[1-methyl-2-(4-pentyl-3-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyridin-3-yl]acetonitrile
CID 155050778
1,5-Dimethyl-3a,7a-dihydroindole-3-carbonitrile
CID 155132188
3-Ethyl-1,5-dimethyl-3a,7a-dihydroindole
CID 155198629
3-methyl-1-propan-2-yl-2-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydroindole
CID 155237330
4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 155417419

Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile (CID 164541106) is 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile is CC(C)N(CCC1=C[N+](C)(C)C2C=CC=C(C#N)C12)C(C)C.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile?
The InChIKey is PQEZUWVYZICTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N3/c1-14(2)21(15(3)4)11-10-17-13-22(5,6)18-9-7-8-16(12-20)19(17)18/h7-9,13-15,18-19H,10-11H2,1-6H3/q+1.
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile?
3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile has a molecular weight of 300.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethyl]-1,1-dimethyl-3a,7a-dihydroindol-1-ium-4-carbonitrile is sourced from PubChem (CID 164541106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).