3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate

C62H96O50S10-10 — CID 170528981

About 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate

3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate (PubChem CID 170528981) has the molecular formula C62H96O50S10-10 and a molecular weight of 1962.07 g/mol. Its IUPAC name is 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
• PubChem CID: 170528981
• Molecular Formula: C62H96O50S10-10
• Molecular Weight: 1962.07 g/mol
• Exact Mass: 1960.22
• IUPAC Name: 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
• SMILES: CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C62H106O50S10/c1-3-44(54(64)104-15-5-25-114(76,77)78)35-46(56(66)106-17-7-27-116(82,83)84)37-48(58(68)108-19-9-29-118(88,89)90)39-50(60(70)110-21-11-31-120(94,95)96)41-52(62(72)112-23-13-33-122(100,101)102)42-51(61(71)111-22-12-32-121(97,98)99)40-49(59(69)109-20-10-30-119(91,92)93)38-47(57(67)107-18-8-28-117(85,86)87)36-45(55(65)105-16-6-26-115(79,80)81)34-43(2)53(63)103-14-4-24-113(73,74)75/h43-52H,3-42H2,1-2H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-10
• InChIKey: WKJLUISMJROTJM-UHFFFAOYSA-D
• XLogP: -4.13
• TPSA: 835.00 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 69
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1962.07
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate?

The IUPAC name of 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate (CID 170528981) is 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate?

The canonical SMILES for 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate is CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-].

What is the InChIKey of 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate?

The InChIKey is WKJLUISMJROTJM-UHFFFAOYSA-D. The full InChI is InChI=1S/C62H106O50S10/c1-3-44(54(64)104-15-5-25-114(76,77)78)35-46(56(66)106-17-7-27-116(82,83)84)37-48(58(68)108-19-9-29-118(88,89)90)39-50(60(70)110-21-11-31-120(94,95)96)41-52(62(72)112-23-13-33-122(100,101)102)42-51(61(71)111-22-12-32-121(97,98)99)40-49(59(69)109-20-10-30-119(91,92)93)38-47(57(67)107-18-8-28-117(85,86)87)36-45(55(65)105-16-6-26-115(79,80)81)34-43(2)53(63)103-14-4-24-113(73,74)75/h43-52H,3-42H2,1-2H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-10.

What are the key properties of 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate?

3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate has a molecular weight of 1962.07 g/mol, XLogP of -4.13, 69 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 170528981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).