hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate

C102H138N12Na16O40 — CID 59029987

IUPAChexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
SMILESO=C([O-])CCN(CCC(=O)[O-])CCN(CCN(CCC(=O)[O-])CCC(=O)[O-])CC(O)COc1ccc(C(c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)C(c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C102H154N12O40.16Na/c115-77(65-111(57-49-103(33-17-85(119)120)34-18-86(121)122)58-50-104(35-19-87(123)124)36-20-88(125)126)69-151-81-9-1-73(2-10-81)101(74-3-11-82(12-4-74)152-70-78(116)66-112(59-51-105(37-21-89(127)128)38-22-90(129)130)60-52-106(39-23-91(131)132)40-24-92(133)134)102(75-5-13-83(14-6-75)153-71-79(117)67-113(61-53-107(41-25-93(135)136)42-26-94(137)138)62-54-108(43-27-95(139)140)44-28-96(141)142)76-7-15-84(16-8-76)154-72-80(118)68-114(63-55-109(45-29-97(143)144)46-30-98(145)146)64-56-110(47-31-99(147)148)48-32-100(149)150;;;;;;;;;;;;;;;;/h1-16,77-80,101-102,115-118H,17-72H2,(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150);;;;;;;;;;;;;;;;/q;16*+1/p-16
InChIKeyCUOMALZQNPLTTQ-UHFFFAOYSA-A
MW2540.11 g/mol
LogP-68.46
Rot. Bonds97

About hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate

hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate (PubChem CID 59029987) has the molecular formula C102H138N12Na16O40 and a molecular weight of 2540.11 g/mol. Its IUPAC name is hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate.

Molecular Properties

Compound Namehexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
PubChem CID59029987
Molecular FormulaC102H138N12Na16O40
Molecular Weight2540.11 g/mol
Exact Mass2538.75
IUPAC Namehexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
SMILESO=C([O-])CCN(CCC(=O)[O-])CCN(CCN(CCC(=O)[O-])CCC(=O)[O-])CC(O)COc1ccc(C(c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)C(c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C102H154N12O40.16Na/c115-77(65-111(57-49-103(33-17-85(119)120)34-18-86(121)122)58-50-104(35-19-87(123)124)36-20-88(125)126)69-151-81-9-1-73(2-10-81)101(74-3-11-82(12-4-74)152-70-78(116)66-112(59-51-105(37-21-89(127)128)38-22-90(129)130)60-52-106(39-23-91(131)132)40-24-92(133)134)102(75-5-13-83(14-6-75)153-71-79(117)67-113(61-53-107(41-25-93(135)136)42-26-94(137)138)62-54-108(43-27-95(139)140)44-28-96(141)142)76-7-15-84(16-8-76)154-72-80(118)68-114(63-55-109(45-29-97(143)144)46-30-98(145)146)64-56-110(47-31-99(147)148)48-32-100(149)150;;;;;;;;;;;;;;;;/h1-16,77-80,101-102,115-118H,17-72H2,(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150);;;;;;;;;;;;;;;;/q;16*+1/p-16
InChIKeyCUOMALZQNPLTTQ-UHFFFAOYSA-A
XLogP-68.46
TPSA798.80 Ų
H-Bond Donors4
H-Bond Acceptors52
Rotatable Bonds97
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002540.11
LogP ≤ 5-68.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1052

Analyze hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate with MolForge

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Related Compounds

1-[1-[2-[2-[2-[Bis[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]propoxy]propoxy]propoxy]propan-2-yl-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 44264461
1-(4-Cyclopent-2-en-1-ylphenoxy)-3-[4-[3-(4-cyclopent-2-en-1-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 2884478
10-[2-Hydroxy-3-(4-(5-hydroxypentyl)-phenoxy)-propyl]-1,4,7-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane
CID 15017880
1-[4-[4,4-Bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 19005867
[4-[(E)-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 21810746
[4-[(E)-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 21810878
[4-[(E)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 21810975
[4-[(E)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 21810978
[4-[(E)-1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 21811029
[4-[(E)-1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 21811031
1,3-Bis[4-[2-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl butanoate
CID 58835446
1-[4-[Bis[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 58991199

Frequently Asked Questions

What is the IUPAC name of hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
The IUPAC name of hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate (CID 59029987) is hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate.
What is the SMILES notation for hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
The canonical SMILES for hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate is O=C([O-])CCN(CCC(=O)[O-])CCN(CCN(CCC(=O)[O-])CCC(=O)[O-])CC(O)COc1ccc(C(c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)C(c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)c2ccc(OCC(O)CN(CCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
The InChIKey is CUOMALZQNPLTTQ-UHFFFAOYSA-A. The full InChI is InChI=1S/C102H154N12O40.16Na/c115-77(65-111(57-49-103(33-17-85(119)120)34-18-86(121)122)58-50-104(35-19-87(123)124)36-20-88(125)126)69-151-81-9-1-73(2-10-81)101(74-3-11-82(12-4-74)152-70-78(116)66-112(59-51-105(37-21-89(127)128)38-22-90(129)130)60-52-106(39-23-91(131)132)40-24-92(133)134)102(75-5-13-83(14-6-75)153-71-79(117)67-113(61-53-107(41-25-93(135)136)42-26-94(137)138)62-54-108(43-27-95(139)140)44-28-96(141)142)76-7-15-84(16-8-76)154-72-80(118)68-114(63-55-109(45-29-97(143)144)46-30-98(145)146)64-56-110(47-31-99(147)148)48-32-100(149)150;;;;;;;;;;;;;;;;/h1-16,77-80,101-102,115-118H,17-72H2,(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150);;;;;;;;;;;;;;;;/q;16*+1/p-16.
What are the key properties of hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate?
hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate has a molecular weight of 2540.11 g/mol, XLogP of -68.46, 97 rotatable bonds, 4 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecasodium;3-[2-[2-[bis(2-carboxylatoethyl)amino]ethyl-[2-hydroxy-3-[4-[1,2,2-tris[4-[3-[bis[2-[bis(2-carboxylatoethyl)amino]ethyl]amino]-2-hydroxypropoxy]phenyl]ethyl]phenoxy]propyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate is sourced from PubChem (CID 59029987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).