CID 59085214

C15H22BN2+ — CID 59085214

IUPAC—
SMILES[B]/C(C=CC1=[N+](C)CCC1)=C\C=C1CCCN1C
InChIInChI=1S/C15H22BN2/c1-17-11-3-5-14(17)9-7-13(16)8-10-15-6-4-12-18(15)2/h7-10H,3-6,11-12H2,1-2H3/q+1
InChIKeyNUEMKDONASZTOB-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.08
Rot. Bonds3

About CID 59085214

CID 59085214 (PubChem CID 59085214) has the molecular formula C15H22BN2+ and a molecular weight of 241.17 g/mol.

Molecular Properties

Compound NameCID 59085214
PubChem CID59085214
Molecular FormulaC15H22BN2+
Molecular Weight241.17 g/mol
Exact Mass241.19
IUPAC Name—
SMILES[B]/C(C=CC1=[N+](C)CCC1)=C\C=C1CCCN1C
InChIInChI=1S/C15H22BN2/c1-17-11-3-5-14(17)9-7-13(16)8-10-15-6-4-12-18(15)2/h7-10H,3-6,11-12H2,1-2H3/q+1
InChIKeyNUEMKDONASZTOB-UHFFFAOYSA-N
XLogP2.08
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-Trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
CID 59032513
(2E)-1-methyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 59933547
1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium;yttrium
CID 59982804
(2E)-1-methyl-2-[(2E,6E)-7-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine;yttrium
CID 60103288
(2Z)-1-methyl-2-[(2E,4E,6Z)-7-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine
CID 89564508
CID 91001932
CID 91001932
(5Z)-N,6-dimethyl-1-pyrrolidin-1-ylocta-5,7-dien-4-imine
CID 157028512
5-(1-methyl-5-methylidenepyrrolidin-2-yl)-2H-pyrrole
CID 167238434
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine
CID 171840878
(2E)-1-methyl-2-[2-[2-methyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 54474465
1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium
CID 59982805
(2E)-1-methyl-2-[(2E,6E)-7-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine
CID 60103289

Frequently Asked Questions

What is the IUPAC name of CID 59085214?
The IUPAC name of CID 59085214 (CID 59085214) is not available.
What is the SMILES notation for CID 59085214?
The canonical SMILES for CID 59085214 is [B]/C(C=CC1=[N+](C)CCC1)=C\C=C1CCCN1C.
What is the InChIKey of CID 59085214?
The InChIKey is NUEMKDONASZTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN2/c1-17-11-3-5-14(17)9-7-13(16)8-10-15-6-4-12-18(15)2/h7-10H,3-6,11-12H2,1-2H3/q+1.
What are the key properties of CID 59085214?
CID 59085214 has a molecular weight of 241.17 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59085214 is sourced from PubChem (CID 59085214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).