CID 158821005

C91H130N23O24Y7-7 — CID 158821005

IUPAC—
SMILESC.CC.CC.CC.CC.CC.CC.CC.COc1c2n(ncc1=O)[CH-]C1CCCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1CCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1COCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1OCCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1OCCN1C2=O.COc1c2n(ncc1=O)[CH-]N1CCCCN1C2=O.COc1c2n(ncc1=O)[CH-]N1CCCN1C2=O.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C12H14N3O3.C11H13N4O3.2C11H12N3O4.C11H12N3O3.C10H11N4O3.C10H10N3O4.7C2H6.CH4.7Y/c1-18-11-9(16)6-13-15-7-8-4-2-3-5-14(8)12(17)10(11)15;1-18-10-8(16)6-12-14-7-13-4-2-3-5-15(13)11(17)9(10)14;1-17-10-8(15)4-12-14-5-7-6-18-3-2-13(7)11(16)9(10)14;1-17-10-7(15)5-12-14-6-8-13(3-2-4-18-8)11(16)9(10)14;1-17-10-8(15)5-12-14-6-7-3-2-4-13(7)11(16)9(10)14;1-17-9-7(15)5-11-13-6-12-3-2-4-14(12)10(16)8(9)13;1-16-9-6(14)4-11-13-5-7-12(2-3-17-7)10(15)8(9)13;7*1-2;;;;;;;;/h6-8H,2-5H2,1H3;6-7H,2-5H2,1H3;4-5,7H,2-3,6H2,1H3;5-6,8H,2-4H2,1H3;5-7H,2-4H2,1H3;5-6H,2-4H2,1H3;4-5,7H,2-3H2,1H3;7*1-2H3;1H4;;;;;;;/q7*-1;;;;;;;;;;;;;;;
InChIKeyKXRBAJUYJCDIGB-UHFFFAOYSA-N
MW2552.52 g/mol
LogP4.59
Rot. Bonds7

About CID 158821005

CID 158821005 (PubChem CID 158821005) has the molecular formula C91H130N23O24Y7-7 and a molecular weight of 2552.52 g/mol.

Molecular Properties

Compound NameCID 158821005
PubChem CID158821005
Molecular FormulaC91H130N23O24Y7-7
Molecular Weight2552.52 g/mol
Exact Mass2551.31
IUPAC Name—
SMILESC.CC.CC.CC.CC.CC.CC.CC.COc1c2n(ncc1=O)[CH-]C1CCCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1CCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1COCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1OCCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1OCCN1C2=O.COc1c2n(ncc1=O)[CH-]N1CCCCN1C2=O.COc1c2n(ncc1=O)[CH-]N1CCCN1C2=O.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C12H14N3O3.C11H13N4O3.2C11H12N3O4.C11H12N3O3.C10H11N4O3.C10H10N3O4.7C2H6.CH4.7Y/c1-18-11-9(16)6-13-15-7-8-4-2-3-5-14(8)12(17)10(11)15;1-18-10-8(16)6-12-14-7-13-4-2-3-5-15(13)11(17)9(10)14;1-17-10-8(15)4-12-14-5-7-6-18-3-2-13(7)11(16)9(10)14;1-17-10-7(15)5-12-14-6-8-13(3-2-4-18-8)11(16)9(10)14;1-17-10-8(15)5-12-14-6-7-3-2-4-13(7)11(16)9(10)14;1-17-9-7(15)5-11-13-6-12-3-2-4-14(12)10(16)8(9)13;1-16-9-6(14)4-11-13-5-7-12(2-3-17-7)10(15)8(9)13;7*1-2;;;;;;;;/h6-8H,2-5H2,1H3;6-7H,2-5H2,1H3;4-5,7H,2-3,6H2,1H3;5-6,8H,2-4H2,1H3;5-7H,2-4H2,1H3;5-6H,2-4H2,1H3;4-5,7H,2-3H2,1H3;7*1-2H3;1H4;;;;;;;/q7*-1;;;;;;;;;;;;;;;
InChIKeyKXRBAJUYJCDIGB-UHFFFAOYSA-N
XLogP4.59
TPSA485.18 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds7
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002552.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158821005?
The IUPAC name of CID 158821005 (CID 158821005) is not available.
What is the SMILES notation for CID 158821005?
The canonical SMILES for CID 158821005 is C.CC.CC.CC.CC.CC.CC.CC.COc1c2n(ncc1=O)[CH-]C1CCCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1CCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1COCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1OCCCN1C2=O.COc1c2n(ncc1=O)[CH-]C1OCCN1C2=O.COc1c2n(ncc1=O)[CH-]N1CCCCN1C2=O.COc1c2n(ncc1=O)[CH-]N1CCCN1C2=O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of CID 158821005?
The InChIKey is KXRBAJUYJCDIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3O3.C11H13N4O3.2C11H12N3O4.C11H12N3O3.C10H11N4O3.C10H10N3O4.7C2H6.CH4.7Y/c1-18-11-9(16)6-13-15-7-8-4-2-3-5-14(8)12(17)10(11)15;1-18-10-8(16)6-12-14-7-13-4-2-3-5-15(13)11(17)9(10)14;1-17-10-8(15)4-12-14-5-7-6-18-3-2-13(7)11(16)9(10)14;1-17-10-7(15)5-12-14-6-8-13(3-2-4-18-8)11(16)9(10)14;1-17-10-8(15)5-12-14-6-7-3-2-4-13(7)11(16)9(10)14;1-17-9-7(15)5-11-13-6-12-3-2-4-14(12)10(16)8(9)13;1-16-9-6(14)4-11-13-5-7-12(2-3-17-7)10(15)8(9)13;7*1-2;;;;;;;;/h6-8H,2-5H2,1H3;6-7H,2-5H2,1H3;4-5,7H,2-3,6H2,1H3;5-6,8H,2-4H2,1H3;5-7H,2-4H2,1H3;5-6H,2-4H2,1H3;4-5,7H,2-3H2,1H3;7*1-2H3;1H4;;;;;;;/q7*-1;;;;;;;;;;;;;;;.
What are the key properties of CID 158821005?
CID 158821005 has a molecular weight of 2552.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158821005 is sourced from PubChem (CID 158821005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).