[1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid

C37H47N2O16P2+ — CID 157399288

IUPAC[1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid
SMILESCc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCC(=O)CCC(O)C[n+]4ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc4)cc3)oc2c1O
InChIInChI=1S/C37H46N2O16P2/c1-25-2-9-31-32(42)22-33(55-35(31)34(25)43)27-3-5-28(6-4-27)36(44)38-13-17-53-19-21-54-20-18-52-16-12-29(40)7-8-30(41)24-39-14-10-26(11-15-39)23-37(45,56(46,47)48)57(49,50)51/h2-6,9-11,14-15,22,30,41,45H,7-8,12-13,16-21,23-24H2,1H3,(H5-,38,43,44,46,47,48,49,50,51)/p+1
InChIKeyNWAJBMFKOGEEBP-UHFFFAOYSA-O
MW837.73 g/mol
LogP1.89
Rot. Bonds23

About [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid (PubChem CID 157399288) has the molecular formula C37H47N2O16P2+ and a molecular weight of 837.73 g/mol. Its IUPAC name is [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid
PubChem CID157399288
Molecular FormulaC37H47N2O16P2+
Molecular Weight837.73 g/mol
Exact Mass837.24
IUPAC Name[1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid
SMILESCc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCC(=O)CCC(O)C[n+]4ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc4)cc3)oc2c1O
InChIInChI=1S/C37H46N2O16P2/c1-25-2-9-31-32(42)22-33(55-35(31)34(25)43)27-3-5-28(6-4-27)36(44)38-13-17-53-19-21-54-20-18-52-16-12-29(40)7-8-30(41)24-39-14-10-26(11-15-39)23-37(45,56(46,47)48)57(49,50)51/h2-6,9-11,14-15,22,30,41,45H,7-8,12-13,16-21,23-24H2,1H3,(H5-,38,43,44,46,47,48,49,50,51)/p+1
InChIKeyNWAJBMFKOGEEBP-UHFFFAOYSA-O
XLogP1.89
TPSA283.70 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.73
LogP ≤ 51.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid
CID 157399289
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dimethoxy-4-oxochromen-2-yl)benzamide
CID 170116384
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 137457201
N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane
CID 172620743
N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide
CID 169146919
N-[4-(diethylamino)butyl]-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108787093
N-tert-butyl-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108787059
N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane
CID 169146822
N-(2-hydroxyethyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803168
11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid
CID 108790270
4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium
CID 166510505
[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid
CID 174302024

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid (CID 157399288) is [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid is Cc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCC(=O)CCC(O)C[n+]4ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc4)cc3)oc2c1O.
What is the InChIKey of [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid?
The InChIKey is NWAJBMFKOGEEBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H46N2O16P2/c1-25-2-9-31-32(42)22-33(55-35(31)34(25)43)27-3-5-28(6-4-27)36(44)38-13-17-53-19-21-54-20-18-52-16-12-29(40)7-8-30(41)24-39-14-10-26(11-15-39)23-37(45,56(46,47)48)57(49,50)51/h2-6,9-11,14-15,22,30,41,45H,7-8,12-13,16-21,23-24H2,1H3,(H5-,38,43,44,46,47,48,49,50,51)/p+1.
What are the key properties of [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid?
[1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 837.73 g/mol, XLogP of 1.89, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 157399288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).