2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H37N5O6 — CID 59079179

IUPAC2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(N)cc2)N(CC(=O)O)CC1
InChIInChI=1S/C23H37N5O6/c1-2-25-7-8-26(15-21(29)30)9-10-27(16-22(31)32)14-20(28(12-11-25)17-23(33)34)13-18-3-5-19(24)6-4-18/h3-6,20H,2,7-17,24H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyXRPDVMAVIYNALC-UHFFFAOYSA-N
MW479.58 g/mol
LogP-0.32
Rot. Bonds9

About 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 59079179) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID59079179
Molecular FormulaC23H37N5O6
Molecular Weight479.58 g/mol
Exact Mass479.27
IUPAC Name2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(N)cc2)N(CC(=O)O)CC1
InChIInChI=1S/C23H37N5O6/c1-2-25-7-8-26(15-21(29)30)9-10-27(16-22(31)32)14-20(28(12-11-25)17-23(33)34)13-18-3-5-19(24)6-4-18/h3-6,20H,2,7-17,24H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKeyXRPDVMAVIYNALC-UHFFFAOYSA-N
XLogP-0.32
TPSA150.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 59079179) is 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(N)cc2)N(CC(=O)O)CC1.
What is the InChIKey of 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is XRPDVMAVIYNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-2-25-7-8-26(15-21(29)30)9-10-27(16-22(31)32)14-20(28(12-11-25)17-23(33)34)13-18-3-5-19(24)6-4-18/h3-6,20H,2,7-17,24H2,1H3,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 479.58 g/mol, XLogP of -0.32, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 59079179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).