N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate

C30H29ClN2O4 — CID 140516216

IUPACN,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate
SMILESCN(C)c1ccc(C=C2CCc3c(-c4ccccc4)cc(-c4ccccc4)[n+](C)c32)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H29N2.ClHO4/c1-31(2)26-17-14-22(15-18-26)20-25-16-19-27-28(23-10-6-4-7-11-23)21-29(32(3)30(25)27)24-12-8-5-9-13-24;2-1(3,4)5/h4-15,17-18,20-21H,16,19H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKRFNNDRCESPHAW-UHFFFAOYSA-M
MW517.03 g/mol
LogP1.64
Rot. Bonds4

About N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate

N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate (PubChem CID 140516216) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate
PubChem CID140516216
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC NameN,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate
SMILESCN(C)c1ccc(C=C2CCc3c(-c4ccccc4)cc(-c4ccccc4)[n+](C)c32)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H29N2.ClHO4/c1-31(2)26-17-14-22(15-18-26)20-25-16-19-27-28(23-10-6-4-7-11-23)21-29(32(3)30(25)27)24-12-8-5-9-13-24;2-1(3,4)5/h4-15,17-18,20-21H,16,19H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKRFNNDRCESPHAW-UHFFFAOYSA-M
XLogP1.64
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate?
The IUPAC name of N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate (CID 140516216) is N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate.
What is the SMILES notation for N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate?
The canonical SMILES for N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate is CN(C)c1ccc(C=C2CCc3c(-c4ccccc4)cc(-c4ccccc4)[n+](C)c32)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate?
The InChIKey is KRFNNDRCESPHAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H29N2.ClHO4/c1-31(2)26-17-14-22(15-18-26)20-25-16-19-27-28(23-10-6-4-7-11-23)21-29(32(3)30(25)27)24-12-8-5-9-13-24;2-1(3,4)5/h4-15,17-18,20-21H,16,19H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate?
N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate has a molecular weight of 517.03 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate is sourced from PubChem (CID 140516216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).