CID 174910342

C20H18NO11P2Sn2+ — CID 174910342

IUPAC—
SMILESC[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=P(O)(O)OP(=O)(O)O.[Sn].[Sn]
InChIInChI=1S/C20H14NO4.H4O7P2.2Sn/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;1-8(2,3)7-9(4,5)6;;/h2-8H,9-10H2,1H3;(H2,1,2,3)(H2,4,5,6);;/q+1;;;
InChIKeySARCMFALKNOCLS-UHFFFAOYSA-N
MW747.73 g/mol
LogP1.85
Rot. Bonds2

About CID 174910342

CID 174910342 (PubChem CID 174910342) has the molecular formula C20H18NO11P2Sn2+ and a molecular weight of 747.73 g/mol.

Molecular Properties

Compound NameCID 174910342
PubChem CID174910342
Molecular FormulaC20H18NO11P2Sn2+
Molecular Weight747.73 g/mol
Exact Mass749.84
IUPAC Name—
SMILESC[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=P(O)(O)OP(=O)(O)O.[Sn].[Sn]
InChIInChI=1S/C20H14NO4.H4O7P2.2Sn/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;1-8(2,3)7-9(4,5)6;;/h2-8H,9-10H2,1H3;(H2,1,2,3)(H2,4,5,6);;/q+1;;;
InChIKeySARCMFALKNOCLS-UHFFFAOYSA-N
XLogP1.85
TPSA165.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.73
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 13394149
carbanide;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 158534964
hydrogen sulfite;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;hydroxide
CID 162299965
2-hydroxypropanoate;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 22155076
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;hydrogen sulfate;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 10260067
24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67908280
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501
9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol
CID 66720564
ethane;24-octyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 144715418
12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene
CID 58064966
24-(phenylmethoxymethyl)-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 118655547
3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 102594482

Frequently Asked Questions

What is the IUPAC name of CID 174910342?
The IUPAC name of CID 174910342 (CID 174910342) is not available.
What is the SMILES notation for CID 174910342?
The canonical SMILES for CID 174910342 is C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=P(O)(O)OP(=O)(O)O.[Sn].[Sn].
What is the InChIKey of CID 174910342?
The InChIKey is SARCMFALKNOCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO4.H4O7P2.2Sn/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;1-8(2,3)7-9(4,5)6;;/h2-8H,9-10H2,1H3;(H2,1,2,3)(H2,4,5,6);;/q+1;;;.
What are the key properties of CID 174910342?
CID 174910342 has a molecular weight of 747.73 g/mol, XLogP of 1.85, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174910342 is sourced from PubChem (CID 174910342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).