CID 56844180

C62H68N16Na4O24S4 — CID 56844180

IUPAC—
SMILESCC12N3Cc4c(c(OCCCS(=O)(=O)[O-])c5ccccc5c4OCCCS(=O)(=O)[O-])CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(c(OCCCS(=O)(=O)[O-])c%11ccccc%11c%10OCCCS(=O)(=O)[O-])CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C62H72N16O24S4.4Na/c1-59-61(3)75-31-67-49-47-63(51(67)79)29-65-48-50-69(53(65)81)33-77-57(85)73-27-41-42(46(102-20-12-24-106(96,97)98)38-16-8-7-15-37(38)45(41)101-19-11-23-105(93,94)95)28-74-58(86)78(62(77,4)60(73,74)2)34-70(50)54(82)66(48)30-64(47)52(80)68(49)32-76(61)56(84)72(59)26-40-39(25-71(59)55(75)83)43(99-17-9-21-103(87,88)89)35-13-5-6-14-36(35)44(40)100-18-10-22-104(90,91)92;;;;/h5-8,13-16,47-50H,9-12,17-34H2,1-4H3,(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98);;;;/q;4*+1/p-4
InChIKeyBVEYGKMWGAFTCE-UHFFFAOYSA-J
MW1641.54 g/mol
LogP-11.15
Rot. Bonds20

About CID 56844180

CID 56844180 (PubChem CID 56844180) has the molecular formula C62H68N16Na4O24S4 and a molecular weight of 1641.54 g/mol.

Molecular Properties

Compound NameCID 56844180
PubChem CID56844180
Molecular FormulaC62H68N16Na4O24S4
Molecular Weight1641.54 g/mol
Exact Mass1640.31
IUPAC Name—
SMILESCC12N3Cc4c(c(OCCCS(=O)(=O)[O-])c5ccccc5c4OCCCS(=O)(=O)[O-])CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(c(OCCCS(=O)(=O)[O-])c%11ccccc%11c%10OCCCS(=O)(=O)[O-])CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C62H72N16O24S4.4Na/c1-59-61(3)75-31-67-49-47-63(51(67)79)29-65-48-50-69(53(65)81)33-77-57(85)73-27-41-42(46(102-20-12-24-106(96,97)98)38-16-8-7-15-37(38)45(41)101-19-11-23-105(93,94)95)28-74-58(86)78(62(77,4)60(73,74)2)34-70(50)54(82)66(48)30-64(47)52(80)68(49)32-76(61)56(84)72(59)26-40-39(25-71(59)55(75)83)43(99-17-9-21-103(87,88)89)35-13-5-6-14-36(35)44(40)100-18-10-22-104(90,91)92;;;;/h5-8,13-16,47-50H,9-12,17-34H2,1-4H3,(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98);;;;/q;4*+1/p-4
InChIKeyBVEYGKMWGAFTCE-UHFFFAOYSA-J
XLogP-11.15
TPSA454.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001641.54
LogP ≤ 5-11.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56844180?
The IUPAC name of CID 56844180 (CID 56844180) is not available.
What is the SMILES notation for CID 56844180?
The canonical SMILES for CID 56844180 is CC12N3Cc4c(c(OCCCS(=O)(=O)[O-])c5ccccc5c4OCCCS(=O)(=O)[O-])CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(c(OCCCS(=O)(=O)[O-])c%11ccccc%11c%10OCCCS(=O)(=O)[O-])CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of CID 56844180?
The InChIKey is BVEYGKMWGAFTCE-UHFFFAOYSA-J. The full InChI is InChI=1S/C62H72N16O24S4.4Na/c1-59-61(3)75-31-67-49-47-63(51(67)79)29-65-48-50-69(53(65)81)33-77-57(85)73-27-41-42(46(102-20-12-24-106(96,97)98)38-16-8-7-15-37(38)45(41)101-19-11-23-105(93,94)95)28-74-58(86)78(62(77,4)60(73,74)2)34-70(50)54(82)66(48)30-64(47)52(80)68(49)32-76(61)56(84)72(59)26-40-39(25-71(59)55(75)83)43(99-17-9-21-103(87,88)89)35-13-5-6-14-36(35)44(40)100-18-10-22-104(90,91)92;;;;/h5-8,13-16,47-50H,9-12,17-34H2,1-4H3,(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98);;;;/q;4*+1/p-4.
What are the key properties of CID 56844180?
CID 56844180 has a molecular weight of 1641.54 g/mol, XLogP of -11.15, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56844180 is sourced from PubChem (CID 56844180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).