CID 25114832

C48H40N2+2 — CID 25114832

IUPAC—
SMILESC[N+]1(C)CC2c3c4c5c6c3c3c(c7c8c9c%10c%11c%12c(c6c%11c83)=C3C5C(C=C4)C4C=CC5C6C=CC(C=%10C6C=%12C5C34)C9C3C[N+](C)(C)CC73)C2C1
InChIInChI=1S/C48H40N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,15-19,21-25,27-30H,11-14H2,1-4H3/q+2
InChIKeySSLXOUYPXOEBFE-UHFFFAOYSA-N
MW644.86 g/mol
LogP5.76
Rot. Bonds

About CID 25114832

CID 25114832 (PubChem CID 25114832) has the molecular formula C48H40N2+2 and a molecular weight of 644.86 g/mol.

Molecular Properties

Compound NameCID 25114832
PubChem CID25114832
Molecular FormulaC48H40N2+2
Molecular Weight644.86 g/mol
Exact Mass644.32
IUPAC Name—
SMILESC[N+]1(C)CC2c3c4c5c6c3c3c(c7c8c9c%10c%11c%12c(c6c%11c83)=C3C5C(C=C4)C4C=CC5C6C=CC(C=%10C6C=%12C5C34)C9C3C[N+](C)(C)CC73)C2C1
InChIInChI=1S/C48H40N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,15-19,21-25,27-30H,11-14H2,1-4H3/q+2
InChIKeySSLXOUYPXOEBFE-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 25114832 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 25114832?
The IUPAC name of CID 25114832 (CID 25114832) is not available.
What is the SMILES notation for CID 25114832?
The canonical SMILES for CID 25114832 is C[N+]1(C)CC2c3c4c5c6c3c3c(c7c8c9c%10c%11c%12c(c6c%11c83)=C3C5C(C=C4)C4C=CC5C6C=CC(C=%10C6C=%12C5C34)C9C3C[N+](C)(C)CC73)C2C1.
What is the InChIKey of CID 25114832?
The InChIKey is SSLXOUYPXOEBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,15-19,21-25,27-30H,11-14H2,1-4H3/q+2.
What are the key properties of CID 25114832?
CID 25114832 has a molecular weight of 644.86 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25114832 is sourced from PubChem (CID 25114832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).