1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide

C20H36N2 — CID 171615498

IUPAC1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1C=CC=C1CCC.[C-]#N
InChIInChI=1S/C19H35N.CN/c1-3-5-6-7-8-9-10-11-12-13-17-20-18-14-16-19(20)15-4-2;1-2/h14,16,18H,3-13,15,17H2,1-2H3;/q;-1/p+1
InChIKeyBNKCYVKLRIRPHU-UHFFFAOYSA-O
MW304.52 g/mol
LogP5.10
Rot. Bonds13

About 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide

1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide (PubChem CID 171615498) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide.

Molecular Properties

Compound Name1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide
PubChem CID171615498
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide
SMILESCCCCCCCCCCCC[NH+]1C=CC=C1CCC.[C-]#N
InChIInChI=1S/C19H35N.CN/c1-3-5-6-7-8-9-10-11-12-13-17-20-18-14-16-19(20)15-4-2;1-2/h14,16,18H,3-13,15,17H2,1-2H3;/q;-1/p+1
InChIKeyBNKCYVKLRIRPHU-UHFFFAOYSA-O
XLogP5.10
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
CID 171616055
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
1-butyl-2-ethyl-1H-pyrrol-1-ium cyanide
CID 171616162
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide
CID 171616022
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
2-butyl-1-ethyl-1H-pyrrol-1-ium fluoride
CID 171615306
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
1-hexadecyl-1H-pyrrol-1-ium chloride
CID 141483333

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide?
The IUPAC name of 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide (CID 171615498) is 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide.
What is the SMILES notation for 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide?
The canonical SMILES for 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide is CCCCCCCCCCCC[NH+]1C=CC=C1CCC.[C-]#N.
What is the InChIKey of 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide?
The InChIKey is BNKCYVKLRIRPHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H35N.CN/c1-3-5-6-7-8-9-10-11-12-13-17-20-18-14-16-19(20)15-4-2;1-2/h14,16,18H,3-13,15,17H2,1-2H3;/q;-1/p+1.
What are the key properties of 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide?
1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide has a molecular weight of 304.52 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide is sourced from PubChem (CID 171615498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).