4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride

C26H38ClN5O8 — CID 138911411

IUPAC4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C26H37N5O8.ClH/c27-20-16-22(29-24(17-20)26(34)35)19-31-6-10-38-14-12-36-8-4-30(5-9-37-13-15-39-11-7-31)18-21-2-1-3-23(28-21)25(32)33;/h1-3,16-17H,4-15,18-19H2,(H2,27,29)(H,32,33)(H,34,35);1H
InChIKeyLFFSSMKPBQSWNZ-UHFFFAOYSA-N
MW584.07 g/mol
LogP1.26
Rot. Bonds6

About 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride

4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 138911411) has the molecular formula C26H38ClN5O8 and a molecular weight of 584.07 g/mol. Its IUPAC name is 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride
PubChem CID138911411
Molecular FormulaC26H38ClN5O8
Molecular Weight584.07 g/mol
Exact Mass583.24
IUPAC Name4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride
SMILESCl.Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C26H37N5O8.ClH/c27-20-16-22(29-24(17-20)26(34)35)19-31-6-10-38-14-12-36-8-4-30(5-9-37-13-15-39-11-7-31)18-21-2-1-3-23(28-21)25(32)33;/h1-3,16-17H,4-15,18-19H2,(H2,27,29)(H,32,33)(H,34,35);1H
InChIKeyLFFSSMKPBQSWNZ-UHFFFAOYSA-N
XLogP1.26
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride (CID 138911411) is 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride is Cl.Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1.
What is the InChIKey of 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is LFFSSMKPBQSWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O8.ClH/c27-20-16-22(29-24(17-20)26(34)35)19-31-6-10-38-14-12-36-8-4-30(5-9-37-13-15-39-11-7-31)18-21-2-1-3-23(28-21)25(32)33;/h1-3,16-17H,4-15,18-19H2,(H2,27,29)(H,32,33)(H,34,35);1H.
What are the key properties of 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride?
4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 584.07 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 138911411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).