[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

C48H59N5O7S2 — CID 23558006

IUPAC[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(OC(=O)N2c3ccc(N(C)C)cc3Sc3cc(N(C)C)ccc32)c2c(NS(C)(=O)=O)cccc2c1O
InChIInChI=1S/C48H59N5O7S2/c1-8-9-10-11-12-13-14-15-16-17-27-59-41-26-21-32(2)28-38(41)49-47(55)36-31-42(45-35(46(36)54)19-18-20-37(45)50-62(7,57)58)60-48(56)53-39-24-22-33(51(3)4)29-43(39)61-44-30-34(52(5)6)23-25-40(44)53/h18-26,28-31,50,54H,8-17,27H2,1-7H3,(H,49,55)
InChIKeyUQZMNYVEIPITQI-UHFFFAOYSA-N
MW882.16 g/mol
LogP11.71
Rot. Bonds19

About [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (PubChem CID 23558006) has the molecular formula C48H59N5O7S2 and a molecular weight of 882.16 g/mol. Its IUPAC name is [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
PubChem CID23558006
Molecular FormulaC48H59N5O7S2
Molecular Weight882.16 g/mol
Exact Mass881.39
IUPAC Name[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(OC(=O)N2c3ccc(N(C)C)cc3Sc3cc(N(C)C)ccc32)c2c(NS(C)(=O)=O)cccc2c1O
InChIInChI=1S/C48H59N5O7S2/c1-8-9-10-11-12-13-14-15-16-17-27-59-41-26-21-32(2)28-38(41)49-47(55)36-31-42(45-35(46(36)54)19-18-20-37(45)50-62(7,57)58)60-48(56)53-39-24-22-33(51(3)4)29-43(39)61-44-30-34(52(5)6)23-25-40(44)53/h18-26,28-31,50,54H,8-17,27H2,1-7H3,(H,49,55)
InChIKeyUQZMNYVEIPITQI-UHFFFAOYSA-N
XLogP11.71
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.16
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate with MolForge

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Related Compounds

4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947450
4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947457
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide
CID 11498926
3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 20625908
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
3-amino-N-(2-ethoxy-5-methylphenyl)-2-methylbenzamide
CID 91684333
2,5-dimethyl-N-(2-propoxyphenyl)benzamide
CID 78772580
N-(2,5-dimethylphenyl)-4-[2-(2-hexoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4942283
acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate
CID 91489745
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555

Frequently Asked Questions

What is the IUPAC name of [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The IUPAC name of [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (CID 23558006) is [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.
What is the SMILES notation for [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The canonical SMILES for [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(OC(=O)N2c3ccc(N(C)C)cc3Sc3cc(N(C)C)ccc32)c2c(NS(C)(=O)=O)cccc2c1O.
What is the InChIKey of [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The InChIKey is UQZMNYVEIPITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N5O7S2/c1-8-9-10-11-12-13-14-15-16-17-27-59-41-26-21-32(2)28-38(41)49-47(55)36-31-42(45-35(46(36)54)19-18-20-37(45)50-62(7,57)58)60-48(56)53-39-24-22-33(51(3)4)29-43(39)61-44-30-34(52(5)6)23-25-40(44)53/h18-26,28-31,50,54H,8-17,27H2,1-7H3,(H,49,55).
What are the key properties of [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate has a molecular weight of 882.16 g/mol, XLogP of 11.71, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl] 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is sourced from PubChem (CID 23558006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).