CID 160638000

C39H64BN3NaO11 — CID 160638000

IUPAC—
SMILESCC(=O)OOC(C)=O.CC1(O)CCN(C2CCCCCC2)CC1.CC1(O)CCNCC1.O=C1CCCN(C(=O)OCc2ccccc2)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C14H17NO3.C13H25NO.C6H13NO.C4H6O4.C2H3BO2.Na/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12;1-13(15)8-10-14(11-9-13)12-6-4-2-3-5-7-12;1-6(8)2-4-7-5-3-6;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-3,5-6H,4,7-11H2;12,15H,2-11H2,1H3;7-8H,2-5H2,1H3;1-2H3;1H3;/q;;;;-1;+1
InChIKeyRMKQQWMQPQFWPR-UHFFFAOYSA-N
MW784.75 g/mol
LogP1.72
Rot. Bonds3

About CID 160638000

CID 160638000 (PubChem CID 160638000) has the molecular formula C39H64BN3NaO11 and a molecular weight of 784.75 g/mol.

Molecular Properties

Compound NameCID 160638000
PubChem CID160638000
Molecular FormulaC39H64BN3NaO11
Molecular Weight784.75 g/mol
Exact Mass784.45
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC1(O)CCN(C2CCCCCC2)CC1.CC1(O)CCNCC1.O=C1CCCN(C(=O)OCc2ccccc2)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C14H17NO3.C13H25NO.C6H13NO.C4H6O4.C2H3BO2.Na/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12;1-13(15)8-10-14(11-9-13)12-6-4-2-3-5-7-12;1-6(8)2-4-7-5-3-6;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-3,5-6H,4,7-11H2;12,15H,2-11H2,1H3;7-8H,2-5H2,1H3;1-2H3;1H3;/q;;;;-1;+1
InChIKeyRMKQQWMQPQFWPR-UHFFFAOYSA-N
XLogP1.72
TPSA181.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.75
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol
CID 160524523
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate
CID 70056885
benzyl 4-[2-(4-methylpiperidin-4-yl)ethylsulfonyl]piperidine-1-carboxylate
CID 69264569
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-ethyl-4-methyl-5-oxoazocane-1-carboxylate
CID 122548069
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 4-(piperidin-1-ylmethylidene)piperidine-1-carboxylate
CID 86642880
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979

Frequently Asked Questions

What is the IUPAC name of CID 160638000?
The IUPAC name of CID 160638000 (CID 160638000) is not available.
What is the SMILES notation for CID 160638000?
The canonical SMILES for CID 160638000 is CC(=O)OOC(C)=O.CC1(O)CCN(C2CCCCCC2)CC1.CC1(O)CCNCC1.O=C1CCCN(C(=O)OCc2ccccc2)CC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 160638000?
The InChIKey is RMKQQWMQPQFWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C13H25NO.C6H13NO.C4H6O4.C2H3BO2.Na/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12;1-13(15)8-10-14(11-9-13)12-6-4-2-3-5-7-12;1-6(8)2-4-7-5-3-6;1-3(5)7-8-4(2)6;1-2(4)5-3;/h1-3,5-6H,4,7-11H2;12,15H,2-11H2,1H3;7-8H,2-5H2,1H3;1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 160638000?
CID 160638000 has a molecular weight of 784.75 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160638000 is sourced from PubChem (CID 160638000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).