CID 157196428

C97H164Na5O15S5 — CID 157196428

IUPAC—

SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na].[Na].[Na].[Na]

InChIInChI=1S/C22H38O3S.C21H36O3S.C20H34O3S.C18H30O3S.C16H26O3S.5Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(22,23)21-18-15-14-16-19-21;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;;;;/h15-17,19-20H,2-14,18,21H2,1H3;14-16,18-19H,2-13,17,20H2,1H3;13-15,17-18H,2-12,16,19H2,1H3;11-13,15-16H,2-10,14,17H2,1H3;9-11,13-14H,2-8,12,15H2,1H3;;;;;

InChIKeyAQHMYRLSVARRFQ-UHFFFAOYSA-N

MW1845.65 g/mol

LogP27.39

Rot. Bonds72

About CID 157196428

CID 157196428 (PubChem CID 157196428) has the molecular formula C97H164Na5O15S5 and a molecular weight of 1845.65 g/mol.

Molecular Properties

Compound Name	CID 157196428
PubChem CID	157196428
Molecular Formula	C97H164Na5O15S5
Molecular Weight	1845.65 g/mol
Exact Mass	1844.02
IUPAC Name	—
SMILES	CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na].[Na].[Na].[Na]
InChI	InChI=1S/C22H38O3S.C21H36O3S.C20H34O3S.C18H30O3S.C16H26O3S.5Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(22,23)21-18-15-14-16-19-21;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;;;;/h15-17,19-20H,2-14,18,21H2,1H3;14-16,18-19H,2-13,17,20H2,1H3;13-15,17-18H,2-12,16,19H2,1H3;11-13,15-16H,2-10,14,17H2,1H3;9-11,13-14H,2-8,12,15H2,1H3;;;;;
InChIKey	AQHMYRLSVARRFQ-UHFFFAOYSA-N
XLogP	27.39
TPSA	216.85 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	72
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.65
LogP ≤ 5	27.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157196428?

The IUPAC name of CID 157196428 (CID 157196428) is not available.

What is the SMILES notation for CID 157196428?

The canonical SMILES for CID 157196428 is CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.CCCCCCCCCCOS(=O)(=O)c1ccccc1.[Na].[Na].[Na].[Na].[Na].

What is the InChIKey of CID 157196428?

The InChIKey is AQHMYRLSVARRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S.C21H36O3S.C20H34O3S.C18H30O3S.C16H26O3S.5Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(22,23)21-18-15-14-16-19-21;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(21,22)20-17-14-13-15-18-20;1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18;1-2-3-4-5-6-7-8-12-15-19-20(17,18)16-13-10-9-11-14-16;;;;;/h15-17,19-20H,2-14,18,21H2,1H3;14-16,18-19H,2-13,17,20H2,1H3;13-15,17-18H,2-12,16,19H2,1H3;11-13,15-16H,2-10,14,17H2,1H3;9-11,13-14H,2-8,12,15H2,1H3;;;;;.

What are the key properties of CID 157196428?

CID 157196428 has a molecular weight of 1845.65 g/mol, XLogP of 27.39, 72 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157196428 is sourced from PubChem (CID 157196428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).