Cucurbit[5]uril hydrate, contains acid of crystalization

C30H33Cl2KN20O11 — CID 71311117

IUPAC—
SMILESCl.O.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)C%10C9%14)C8C7%13)C6C5%12)C4C3%11.[Cl-].[K+]
InChIInChI=1S/C30H30N20O10.2ClH.K.H2O/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53;;;;/h11-20H,1-10H2;2*1H;;1H2/q;;;+1;/p-1
InChIKeyVIWLZIOPOSWHFW-UHFFFAOYSA-M
MW959.73 g/mol
LogP-11.11
Rot. Bonds

About Cucurbit[5]uril hydrate, contains acid of crystalization

Cucurbit[5]uril hydrate, contains acid of crystalization (PubChem CID 71311117) has the molecular formula C30H33Cl2KN20O11 and a molecular weight of 959.73 g/mol.

Molecular Properties

Compound NameCucurbit[5]uril hydrate, contains acid of crystalization
PubChem CID71311117
Molecular FormulaC30H33Cl2KN20O11
Molecular Weight959.73 g/mol
Exact Mass958.17
IUPAC Name—
SMILESCl.O.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)C%10C9%14)C8C7%13)C6C5%12)C4C3%11.[Cl-].[K+]
InChIInChI=1S/C30H30N20O10.2ClH.K.H2O/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53;;;;/h11-20H,1-10H2;2*1H;;1H2/q;;;+1;/p-1
InChIKeyVIWLZIOPOSWHFW-UHFFFAOYSA-M
XLogP-11.11
TPSA267.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500959.73
LogP ≤ 5-11.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 167328946
CID 167328946
2-[9-(1,3-dicarboxypropyl)-6,14-dioxo-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecan-3-yl]pentanedioic acid
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dipotassium;2,22,26,27,31,32,36,37,41,42-decamethyl-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone;diperchlorate;tetrahydrate
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Frequently Asked Questions

What is the IUPAC name of Cucurbit[5]uril hydrate, contains acid of crystalization?
The IUPAC name of Cucurbit[5]uril hydrate, contains acid of crystalization (CID 71311117) is not available.
What is the SMILES notation for Cucurbit[5]uril hydrate, contains acid of crystalization?
The canonical SMILES for Cucurbit[5]uril hydrate, contains acid of crystalization is Cl.O.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN1C2=O)C%10C9%14)C8C7%13)C6C5%12)C4C3%11.[Cl-].[K+].
What is the InChIKey of Cucurbit[5]uril hydrate, contains acid of crystalization?
The InChIKey is VIWLZIOPOSWHFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N20O10.2ClH.K.H2O/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53;;;;/h11-20H,1-10H2;2*1H;;1H2/q;;;+1;/p-1.
What are the key properties of Cucurbit[5]uril hydrate, contains acid of crystalization?
Cucurbit[5]uril hydrate, contains acid of crystalization has a molecular weight of 959.73 g/mol, XLogP of -11.11, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Cucurbit[5]uril hydrate, contains acid of crystalization is sourced from PubChem (CID 71311117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).