CID 10439625

C33H40Cl4N8+ — CID 10439625

IUPAC—
SMILESCN(C)c1cc[n+]([C]2[C](Cl)[C]([n+]3ccc(N(C)C)cc3)[C]([n+]3ccc(N(C)C)cc3)[C]2[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C33H40ClN8.3ClH/c1-35(2)25-9-17-39(18-10-25)30-29(34)31(40-19-11-26(12-20-40)36(3)4)33(42-23-15-28(16-24-42)38(7)8)32(30)41-21-13-27(14-22-41)37(5)6;;;/h9-24H,1-8H3;3*1H/q+4;;;/p-3
InChIKeyRBXUYWMYFJAMQO-UHFFFAOYSA-K
MW690.55 g/mol
LogP-6.48
Rot. Bonds8

About CID 10439625

CID 10439625 (PubChem CID 10439625) has the molecular formula C33H40Cl4N8+ and a molecular weight of 690.55 g/mol.

Molecular Properties

Compound NameCID 10439625
PubChem CID10439625
Molecular FormulaC33H40Cl4N8+
Molecular Weight690.55 g/mol
Exact Mass688.21
IUPAC Name—
SMILESCN(C)c1cc[n+]([C]2[C](Cl)[C]([n+]3ccc(N(C)C)cc3)[C]([n+]3ccc(N(C)C)cc3)[C]2[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C33H40ClN8.3ClH/c1-35(2)25-9-17-39(18-10-25)30-29(34)31(40-19-11-26(12-20-40)36(3)4)33(42-23-15-28(16-24-42)38(7)8)32(30)41-21-13-27(14-22-41)37(5)6;;;/h9-24H,1-8H3;3*1H/q+4;;;/p-3
InChIKeyRBXUYWMYFJAMQO-UHFFFAOYSA-K
XLogP-6.48
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.55
LogP ≤ 5-6.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 10439625 with MolForge

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

Launch Full Analysis

Related Compounds

1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride
CID 13350080
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10512500
1-(3-chloroquinoxalin-2-yl)-N,N-dimethylpyridin-1-ium-4-amine;chloride;dihydrate
CID 139170895
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine
CID 23279341
N,N-dimethyl-1-(2-methylpropyl)pyridin-1-ium-4-amine chloride
CID 139730638
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 159945790
1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 10882126
chloro-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphinate
CID 15628426
1-[chloro(sulfido)phosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 15628430
1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride
CID 44887487

Frequently Asked Questions

What is the IUPAC name of CID 10439625?
The IUPAC name of CID 10439625 (CID 10439625) is not available.
What is the SMILES notation for CID 10439625?
The canonical SMILES for CID 10439625 is CN(C)c1cc[n+]([C]2[C](Cl)[C]([n+]3ccc(N(C)C)cc3)[C]([n+]3ccc(N(C)C)cc3)[C]2[n+]2ccc(N(C)C)cc2)cc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of CID 10439625?
The InChIKey is RBXUYWMYFJAMQO-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H40ClN8.3ClH/c1-35(2)25-9-17-39(18-10-25)30-29(34)31(40-19-11-26(12-20-40)36(3)4)33(42-23-15-28(16-24-42)38(7)8)32(30)41-21-13-27(14-22-41)37(5)6;;;/h9-24H,1-8H3;3*1H/q+4;;;/p-3.
What are the key properties of CID 10439625?
CID 10439625 has a molecular weight of 690.55 g/mol, XLogP of -6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10439625 is sourced from PubChem (CID 10439625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).