[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium

C27H54N5O7+ — CID 132545798

IUPAC[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H53N5O7/c1-4-5-6-7-8-9-18-32(2,3)23-24(33)19-28-10-12-29(20-25(34)35)14-16-31(22-27(38)39)17-15-30(13-11-28)21-26(36)37/h24,33H,4-23H2,1-3H3,(H2-,34,35,36,37,38,39)/p+1
InChIKeyZCOBXIBAPMQKCP-UHFFFAOYSA-O
MW560.76 g/mol
LogP0.26
Rot. Bonds17

About [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium

[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium (PubChem CID 132545798) has the molecular formula C27H54N5O7+ and a molecular weight of 560.76 g/mol. Its IUPAC name is [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium
PubChem CID132545798
Molecular FormulaC27H54N5O7+
Molecular Weight560.76 g/mol
Exact Mass560.40
IUPAC Name[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H53N5O7/c1-4-5-6-7-8-9-18-32(2,3)23-24(33)19-28-10-12-29(20-25(34)35)14-16-31(22-27(38)39)17-15-30(13-11-28)21-26(36)37/h24,33H,4-23H2,1-3H3,(H2-,34,35,36,37,38,39)/p+1
InChIKeyZCOBXIBAPMQKCP-UHFFFAOYSA-O
XLogP0.26
TPSA145.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-(4-octan-2-ylpiperazin-1-yl)acetic acid
CID 65055294
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 67599225
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
tert-butyl 2-[4-(2-hydroxydodecyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 11802838
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium?
The IUPAC name of [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium (CID 132545798) is [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium.
What is the SMILES notation for [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium?
The canonical SMILES for [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium?
The InChIKey is ZCOBXIBAPMQKCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H53N5O7/c1-4-5-6-7-8-9-18-32(2,3)23-24(33)19-28-10-12-29(20-25(34)35)14-16-31(22-27(38)39)17-15-30(13-11-28)21-26(36)37/h24,33H,4-23H2,1-3H3,(H2-,34,35,36,37,38,39)/p+1.
What are the key properties of [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium?
[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium has a molecular weight of 560.76 g/mol, XLogP of 0.26, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium is sourced from PubChem (CID 132545798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).