pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate

C107H186N15Na15O60S15 — CID 58114780

IUPACpentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C107H201N15O60S15.15Na/c1-33-64(79(124)109-94(5,6)49-184(141,142)143)35-66(81(126)111-96(9,10)51-186(147,148)149)37-68(83(128)113-98(13,14)53-188(153,154)155)39-70(85(130)115-100(17,18)55-190(159,160)161)41-72(87(132)117-102(21,22)57-192(165,166)167)43-74(89(134)119-104(25,26)59-194(171,172)173)45-76(91(136)121-106(29,30)61-196(177,178)179)47-77(92(137)122-107(31,32)62-197(180,181)182)46-75(90(135)120-105(27,28)60-195(174,175)176)44-73(88(133)118-103(23,24)58-193(168,169)170)42-71(86(131)116-101(19,20)56-191(162,163)164)40-69(84(129)114-99(15,16)54-189(156,157)158)38-67(82(127)112-97(11,12)52-187(150,151)152)36-65(80(125)110-95(7,8)50-185(144,145)146)34-63(2)78(123)108-93(3,4)48-183(138,139)140;;;;;;;;;;;;;;;/h63-77H,33-62H2,1-32H3,(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182);;;;;;;;;;;;;;;/q;15*+1/p-15
InChIKeyITWDFRHVPCCEKO-UHFFFAOYSA-A
MW3468.56 g/mol
LogP-52.22
Rot. Bonds89

About pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate

pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate (PubChem CID 58114780) has the molecular formula C107H186N15Na15O60S15 and a molecular weight of 3468.56 g/mol. Its IUPAC name is pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Namepentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate
PubChem CID58114780
Molecular FormulaC107H186N15Na15O60S15
Molecular Weight3468.56 g/mol
Exact Mass3465.62
IUPAC Namepentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C107H201N15O60S15.15Na/c1-33-64(79(124)109-94(5,6)49-184(141,142)143)35-66(81(126)111-96(9,10)51-186(147,148)149)37-68(83(128)113-98(13,14)53-188(153,154)155)39-70(85(130)115-100(17,18)55-190(159,160)161)41-72(87(132)117-102(21,22)57-192(165,166)167)43-74(89(134)119-104(25,26)59-194(171,172)173)45-76(91(136)121-106(29,30)61-196(177,178)179)47-77(92(137)122-107(31,32)62-197(180,181)182)46-75(90(135)120-105(27,28)60-195(174,175)176)44-73(88(133)118-103(23,24)58-193(168,169)170)42-71(86(131)116-101(19,20)56-191(162,163)164)40-69(84(129)114-99(15,16)54-189(156,157)158)38-67(82(127)112-97(11,12)52-187(150,151)152)36-65(80(125)110-95(7,8)50-185(144,145)146)34-63(2)78(123)108-93(3,4)48-183(138,139)140;;;;;;;;;;;;;;;/h63-77H,33-62H2,1-32H3,(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182);;;;;;;;;;;;;;;/q;15*+1/p-15
InChIKeyITWDFRHVPCCEKO-UHFFFAOYSA-A
XLogP-52.22
TPSA1294.50 Ų
H-Bond Donors15
H-Bond Acceptors60
Rotatable Bonds89
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003468.56
LogP ≤ 5-52.22
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1060

Analyze pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate?
The IUPAC name of pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate (CID 58114780) is pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate.
What is the SMILES notation for pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate?
The canonical SMILES for pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate is CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate?
The InChIKey is ITWDFRHVPCCEKO-UHFFFAOYSA-A. The full InChI is InChI=1S/C107H201N15O60S15.15Na/c1-33-64(79(124)109-94(5,6)49-184(141,142)143)35-66(81(126)111-96(9,10)51-186(147,148)149)37-68(83(128)113-98(13,14)53-188(153,154)155)39-70(85(130)115-100(17,18)55-190(159,160)161)41-72(87(132)117-102(21,22)57-192(165,166)167)43-74(89(134)119-104(25,26)59-194(171,172)173)45-76(91(136)121-106(29,30)61-196(177,178)179)47-77(92(137)122-107(31,32)62-197(180,181)182)46-75(90(135)120-105(27,28)60-195(174,175)176)44-73(88(133)118-103(23,24)58-193(168,169)170)42-71(86(131)116-101(19,20)56-191(162,163)164)40-69(84(129)114-99(15,16)54-189(156,157)158)38-67(82(127)112-97(11,12)52-187(150,151)152)36-65(80(125)110-95(7,8)50-185(144,145)146)34-63(2)78(123)108-93(3,4)48-183(138,139)140;;;;;;;;;;;;;;;/h63-77H,33-62H2,1-32H3,(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,136)(H,122,137)(H,138,139,140)(H,141,142,143)(H,144,145,146)(H,147,148,149)(H,150,151,152)(H,153,154,155)(H,156,157,158)(H,159,160,161)(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182);;;;;;;;;;;;;;;/q;15*+1/p-15.
What are the key properties of pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate?
pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate has a molecular weight of 3468.56 g/mol, XLogP of -52.22, 89 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecasodium;2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotriacontanoyl]amino]propane-1-sulfonate is sourced from PubChem (CID 58114780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).