CID 89320178

C23H27BN3+ — CID 89320178

IUPAC—
SMILES[B]CCCCCC[n+]1c(/C=N/N(C)c2ccccc2)ccc2ccccc21
InChIInChI=1S/C23H27BN3/c1-26(21-12-5-4-6-13-21)25-19-22-16-15-20-11-7-8-14-23(20)27(22)18-10-3-2-9-17-24/h4-8,11-16,19H,2-3,9-10,17-18H2,1H3/q+1
InChIKeyXPPXUEXZBHYHQB-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.74
Rot. Bonds9

About CID 89320178

CID 89320178 (PubChem CID 89320178) has the molecular formula C23H27BN3+ and a molecular weight of 356.30 g/mol.

Molecular Properties

Compound NameCID 89320178
PubChem CID89320178
Molecular FormulaC23H27BN3+
Molecular Weight356.30 g/mol
Exact Mass356.23
IUPAC Name—
SMILES[B]CCCCCC[n+]1c(/C=N/N(C)c2ccccc2)ccc2ccccc21
InChIInChI=1S/C23H27BN3/c1-26(21-12-5-4-6-13-21)25-19-22-16-15-20-11-7-8-14-23(20)27(22)18-10-3-2-9-17-24/h4-8,11-16,19H,2-3,9-10,17-18H2,1H3/q+1
InChIKeyXPPXUEXZBHYHQB-UHFFFAOYSA-N
XLogP4.74
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]quinolin-1-ium-2-yl]methylideneamino]-N-methylaniline dibromide
CID 173116777
CID 89320038
CID 89320038
N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 23117094
N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58637435
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
CID 87743068
N-methyl-N-[(E)-(10-methylacridin-10-ium-9-yl)methylideneamino]aniline
CID 58766161
N-methyl-N-[(E)-[1-[2-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58121438
1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide
CID 172971431
1-[(E)-[methyl(phenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135458877
CID 89320084
CID 89320084

Frequently Asked Questions

What is the IUPAC name of CID 89320178?
The IUPAC name of CID 89320178 (CID 89320178) is not available.
What is the SMILES notation for CID 89320178?
The canonical SMILES for CID 89320178 is [B]CCCCCC[n+]1c(/C=N/N(C)c2ccccc2)ccc2ccccc21.
What is the InChIKey of CID 89320178?
The InChIKey is XPPXUEXZBHYHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN3/c1-26(21-12-5-4-6-13-21)25-19-22-16-15-20-11-7-8-14-23(20)27(22)18-10-3-2-9-17-24/h4-8,11-16,19H,2-3,9-10,17-18H2,1H3/q+1.
What are the key properties of CID 89320178?
CID 89320178 has a molecular weight of 356.30 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89320178 is sourced from PubChem (CID 89320178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).