CID 170852257

C38H60N6NaO12S — CID 170852257

IUPAC—
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.NCCNCCS(=O)(=O)O.O=C1OC(=O)c2ccccc21.O=C=NCCCCCCN=C=O.OCCCCCCO.[Na]
InChIInChI=1S/C12H18N2O2.C8H12N2O2.C8H4O3.C6H14O2.C4H12N2O3S.Na/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-9-5-3-1-2-4-6-10-8-12;9-7-5-3-1-2-4-6(5)8(10)11-7;7-5-3-1-2-4-6-8;5-1-2-6-3-4-10(7,8)9;/h10H,4-7H2,1-3H3;1-6H2;1-4H;7-8H,1-6H2;6H,1-5H2,(H,7,8,9);
InChIKeyNHEBTPXRVMBSRT-UHFFFAOYSA-N
MW847.98 g/mol
LogP3.03
Rot. Bonds20

About CID 170852257

CID 170852257 (PubChem CID 170852257) has the molecular formula C38H60N6NaO12S and a molecular weight of 847.98 g/mol.

Molecular Properties

Compound NameCID 170852257
PubChem CID170852257
Molecular FormulaC38H60N6NaO12S
Molecular Weight847.98 g/mol
Exact Mass847.39
IUPAC Name—
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.NCCNCCS(=O)(=O)O.O=C1OC(=O)c2ccccc21.O=C=NCCCCCCN=C=O.OCCCCCCO.[Na]
InChIInChI=1S/C12H18N2O2.C8H12N2O2.C8H4O3.C6H14O2.C4H12N2O3S.Na/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-9-5-3-1-2-4-6-10-8-12;9-7-5-3-1-2-4-6(5)8(10)11-7;7-5-3-1-2-4-6-8;5-1-2-6-3-4-10(7,8)9;/h10H,4-7H2,1-3H3;1-6H2;1-4H;7-8H,1-6H2;6H,1-5H2,(H,7,8,9);
InChIKeyNHEBTPXRVMBSRT-UHFFFAOYSA-N
XLogP3.03
TPSA293.97 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.98
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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 170852257?
The IUPAC name of CID 170852257 (CID 170852257) is not available.
What is the SMILES notation for CID 170852257?
The canonical SMILES for CID 170852257 is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.NCCNCCS(=O)(=O)O.O=C1OC(=O)c2ccccc21.O=C=NCCCCCCN=C=O.OCCCCCCO.[Na].
What is the InChIKey of CID 170852257?
The InChIKey is NHEBTPXRVMBSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C8H12N2O2.C8H4O3.C6H14O2.C4H12N2O3S.Na/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-9-5-3-1-2-4-6-10-8-12;9-7-5-3-1-2-4-6(5)8(10)11-7;7-5-3-1-2-4-6-8;5-1-2-6-3-4-10(7,8)9;/h10H,4-7H2,1-3H3;1-6H2;1-4H;7-8H,1-6H2;6H,1-5H2,(H,7,8,9);.
What are the key properties of CID 170852257?
CID 170852257 has a molecular weight of 847.98 g/mol, XLogP of 3.03, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170852257 is sourced from PubChem (CID 170852257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).