CID 58795118

C28H44Cl2MnN5OS- — CID 58795118

IUPAC—
SMILESC=C(C)C(=O)NCCSc1cc2[c-]c(c1)CNC1CCCC[C@H]1NCCN[C@@H]1CCCCC1NC2.Cl[Mn]Cl
InChIInChI=1S/C28H44N5OS.2ClH.Mn/c1-20(2)28(34)31-13-14-35-23-16-21-15-22(17-23)19-33-27-10-6-4-8-25(27)30-12-11-29-24-7-3-5-9-26(24)32-18-21;;;/h16-17,24-27,29-30,32-33H,1,3-14,18-19H2,2H3,(H,31,34);2*1H;/q-1;;;+2/p-2/t24-,25-,26?,27?;;;/m1.../s1
InChIKeySRNTXWPXWILQBJ-LSBRBNEWSA-L
MW624.61 g/mol
LogP4.64
Rot. Bonds5

About CID 58795118

CID 58795118 (PubChem CID 58795118) has the molecular formula C28H44Cl2MnN5OS- and a molecular weight of 624.61 g/mol.

Molecular Properties

Compound NameCID 58795118
PubChem CID58795118
Molecular FormulaC28H44Cl2MnN5OS-
Molecular Weight624.61 g/mol
Exact Mass623.20
IUPAC Name—
SMILESC=C(C)C(=O)NCCSc1cc2[c-]c(c1)CNC1CCCC[C@H]1NCCN[C@@H]1CCCCC1NC2.Cl[Mn]Cl
InChIInChI=1S/C28H44N5OS.2ClH.Mn/c1-20(2)28(34)31-13-14-35-23-16-21-15-22(17-23)19-33-27-10-6-4-8-25(27)30-12-11-29-24-7-3-5-9-26(24)32-18-21;;;/h16-17,24-27,29-30,32-33H,1,3-14,18-19H2,2H3,(H,31,34);2*1H;/q-1;;;+2/p-2/t24-,25-,26?,27?;;;/m1.../s1
InChIKeySRNTXWPXWILQBJ-LSBRBNEWSA-L
XLogP4.64
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.61
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58795118?
The IUPAC name of CID 58795118 (CID 58795118) is not available.
What is the SMILES notation for CID 58795118?
The canonical SMILES for CID 58795118 is C=C(C)C(=O)NCCSc1cc2[c-]c(c1)CNC1CCCC[C@H]1NCCN[C@@H]1CCCCC1NC2.Cl[Mn]Cl.
What is the InChIKey of CID 58795118?
The InChIKey is SRNTXWPXWILQBJ-LSBRBNEWSA-L. The full InChI is InChI=1S/C28H44N5OS.2ClH.Mn/c1-20(2)28(34)31-13-14-35-23-16-21-15-22(17-23)19-33-27-10-6-4-8-25(27)30-12-11-29-24-7-3-5-9-26(24)32-18-21;;;/h16-17,24-27,29-30,32-33H,1,3-14,18-19H2,2H3,(H,31,34);2*1H;/q-1;;;+2/p-2/t24-,25-,26?,27?;;;/m1.../s1.
What are the key properties of CID 58795118?
CID 58795118 has a molecular weight of 624.61 g/mol, XLogP of 4.64, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58795118 is sourced from PubChem (CID 58795118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).