CID 91595753

C24H44N4S7 — CID 91595753

IUPAC—
SMILESCC1C2CC(C(S(=S)(=S)S)C3CCC(N3)C([S-](=S)=S)C3CCC(C(C)C4CCC1N4)N3C)[NH+](C)C2
InChIInChI=1S/C24H43N4S7/c1-13-15-11-22(27(3)12-15)24(35(31,32)33)19-8-7-18(26-19)23(34(29)30)21-10-9-20(28(21)4)14(2)17-6-5-16(13)25-17/h13-26H,5-12H2,1-4H3,(H,31,32,33)/q-1/p+1
InChIKeyQFJBLXSTVDXSDR-UHFFFAOYSA-O
MW613.11 g/mol
LogP1.08
Rot. Bonds2

About CID 91595753

CID 91595753 (PubChem CID 91595753) has the molecular formula C24H44N4S7 and a molecular weight of 613.11 g/mol.

Molecular Properties

Compound NameCID 91595753
PubChem CID91595753
Molecular FormulaC24H44N4S7
Molecular Weight613.11 g/mol
Exact Mass612.16
IUPAC Name—
SMILESCC1C2CC(C(S(=S)(=S)S)C3CCC(N3)C([S-](=S)=S)C3CCC(C(C)C4CCC1N4)N3C)[NH+](C)C2
InChIInChI=1S/C24H43N4S7/c1-13-15-11-22(27(3)12-15)24(35(31,32)33)19-8-7-18(26-19)23(34(29)30)21-10-9-20(28(21)4)14(2)17-6-5-16(13)25-17/h13-26H,5-12H2,1-4H3,(H,31,32,33)/q-1/p+1
InChIKeyQFJBLXSTVDXSDR-UHFFFAOYSA-O
XLogP1.08
TPSA31.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.11
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 91595753 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

2,3,7,8,12,13,17,18-octamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
CID 90933027
8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
CID 91046829
2-Propyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
CID 135081947
(1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
CID 59999859
2-(1-Methylpyrrolidin-2-yl)-3-(1-methylpyrrolidin-3-yl)-2-pyrrolidin-3-ylpyrrolidine
CID 90879397
CID 91214410
CID 91214410
CID 91229116
CID 91229116
2-Methyl-5-[1,2,2-tris(5-methylpyrrolidin-2-yl)ethyl]pyrrolidine
CID 123209438
2,3,7,8,13,17-Hexaethyl-12,18-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
CID 126562941
2,7,12-Triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
CID 126562942
2,12-Diethyl-3,7,8,13,17,18-hexamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
CID 126620901
2,8,12,18-Tetraethyl-3,7,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
CID 126620902

Frequently Asked Questions

What is the IUPAC name of CID 91595753?
The IUPAC name of CID 91595753 (CID 91595753) is not available.
What is the SMILES notation for CID 91595753?
The canonical SMILES for CID 91595753 is CC1C2CC(C(S(=S)(=S)S)C3CCC(N3)C([S-](=S)=S)C3CCC(C(C)C4CCC1N4)N3C)[NH+](C)C2.
What is the InChIKey of CID 91595753?
The InChIKey is QFJBLXSTVDXSDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H43N4S7/c1-13-15-11-22(27(3)12-15)24(35(31,32)33)19-8-7-18(26-19)23(34(29)30)21-10-9-20(28(21)4)14(2)17-6-5-16(13)25-17/h13-26H,5-12H2,1-4H3,(H,31,32,33)/q-1/p+1.
What are the key properties of CID 91595753?
CID 91595753 has a molecular weight of 613.11 g/mol, XLogP of 1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91595753 is sourced from PubChem (CID 91595753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).