CID 91229116

C24H44N4S7 — CID 91229116

IUPAC—
SMILESCC1C2CC(C(S(=S)(=S)S)C3CCC(C([S-](=S)=S)C4CCC(N4)C(C)C4CCC1N4)N3C)[NH+](C)C2
InChIInChI=1S/C24H43N4S7/c1-13-15-11-22(27(3)12-15)24(35(31,32)33)21-10-9-20(28(21)4)23(34(29)30)19-8-7-18(26-19)14(2)17-6-5-16(13)25-17/h13-26H,5-12H2,1-4H3,(H,31,32,33)/q-1/p+1
InChIKeyPBSYKYAXNGGVFH-UHFFFAOYSA-O
MW613.11 g/mol
LogP1.08
Rot. Bonds2

About CID 91229116

CID 91229116 (PubChem CID 91229116) has the molecular formula C24H44N4S7 and a molecular weight of 613.11 g/mol.

Molecular Properties

Compound NameCID 91229116
PubChem CID91229116
Molecular FormulaC24H44N4S7
Molecular Weight613.11 g/mol
Exact Mass612.16
IUPAC Name—
SMILESCC1C2CC(C(S(=S)(=S)S)C3CCC(C([S-](=S)=S)C4CCC(N4)C(C)C4CCC1N4)N3C)[NH+](C)C2
InChIInChI=1S/C24H43N4S7/c1-13-15-11-22(27(3)12-15)24(35(31,32)33)21-10-9-20(28(21)4)23(34(29)30)19-8-7-18(26-19)14(2)17-6-5-16(13)25-17/h13-26H,5-12H2,1-4H3,(H,31,32,33)/q-1/p+1
InChIKeyPBSYKYAXNGGVFH-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 91229116?
The IUPAC name of CID 91229116 (CID 91229116) is not available.
What is the SMILES notation for CID 91229116?
The canonical SMILES for CID 91229116 is CC1C2CC(C(S(=S)(=S)S)C3CCC(C([S-](=S)=S)C4CCC(N4)C(C)C4CCC1N4)N3C)[NH+](C)C2.
What is the InChIKey of CID 91229116?
The InChIKey is PBSYKYAXNGGVFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H43N4S7/c1-13-15-11-22(27(3)12-15)24(35(31,32)33)21-10-9-20(28(21)4)23(34(29)30)19-8-7-18(26-19)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 91229116?
CID 91229116 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 91229116 is sourced from PubChem (CID 91229116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).