2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium

C45H82N6O11P+ — CID 129117863

IUPAC2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C45H81N6O11P/c1-51(2,3)33-35-62-63(59,60)61-34-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-40-21-23-41(24-22-40)46-42(52)36-47-25-27-48(37-43(53)54)29-31-50(39-45(57)58)32-30-49(28-26-47)38-44(55)56/h21-24H,4-20,25-39H2,1-3H3,(H4-,46,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyMCBYYGYMPQYUDB-UHFFFAOYSA-O
MW914.16 g/mol
LogP5.72
Rot. Bonds33

About 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 129117863) has the molecular formula C45H82N6O11P+ and a molecular weight of 914.16 g/mol. Its IUPAC name is 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID129117863
Molecular FormulaC45H82N6O11P+
Molecular Weight914.16 g/mol
Exact Mass913.58
IUPAC Name2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C45H81N6O11P/c1-51(2,3)33-35-62-63(59,60)61-34-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-40-21-23-41(24-22-40)46-42(52)36-47-25-27-48(37-43(53)54)29-31-50(39-45(57)58)32-30-49(28-26-47)38-44(55)56/h21-24H,4-20,25-39H2,1-3H3,(H4-,46,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyMCBYYGYMPQYUDB-UHFFFAOYSA-O
XLogP5.72
TPSA209.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.16
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 121338717
2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium
CID 102414878
1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-(azepan-1-yl)-N-(4-heptoxyphenyl)acetamide
CID 54814498
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2-[4-(carboxymethyl)-10-ethyl-7-[2-[4-(hexylcarbamoyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639410
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939639
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
CID 46199361
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31150970

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 129117863) is 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MCBYYGYMPQYUDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H81N6O11P/c1-51(2,3)33-35-62-63(59,60)61-34-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-40-21-23-41(24-22-40)46-42(52)36-47-25-27-48(37-43(53)54)29-31-50(39-45(57)58)32-30-49(28-26-47)38-44(55)56/h21-24H,4-20,25-39H2,1-3H3,(H4-,46,52,53,54,55,56,57,58,59,60)/p+1.
What are the key properties of 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 914.16 g/mol, XLogP of 5.72, 33 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 129117863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).