2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine

C22H48N6O7 — CID 157275994

IUPAC2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
SMILESC=C(OO)C(O)(CC(=O)O)C(=O)O.NCCCN(CCCN)CCCCN(CCCN)CCCN
InChIInChI=1S/C16H40N6.C6H8O7/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20;1-3(13-12)6(11,5(9)10)2-4(7)8/h1-20H2;11-12H,1-2H2,(H,7,8)(H,9,10)
InChIKeyAZCLNCSRWMWOMJ-UHFFFAOYSA-N
MW508.66 g/mol
LogP-0.95
Rot. Bonds22

About 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine

2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine (PubChem CID 157275994) has the molecular formula C22H48N6O7 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine.

Molecular Properties

Compound Name2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
PubChem CID157275994
Molecular FormulaC22H48N6O7
Molecular Weight508.66 g/mol
Exact Mass508.36
IUPAC Name2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
SMILESC=C(OO)C(O)(CC(=O)O)C(=O)O.NCCCN(CCCN)CCCCN(CCCN)CCCN
InChIInChI=1S/C16H40N6.C6H8O7/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20;1-3(13-12)6(11,5(9)10)2-4(7)8/h1-20H2;11-12H,1-2H2,(H,7,8)(H,9,10)
InChIKeyAZCLNCSRWMWOMJ-UHFFFAOYSA-N
XLogP-0.95
TPSA234.85 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 5-0.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-carboxy-4-hydroperoxy-3-hydroxypent-4-enoate
CID 170925301
2-[bis(3-aminopropyl)amino]acetic acid
CID 15799499
N,N-bis(3-aminopropyl)-N'-[3-[bis(3-aminopropyl)amino]propyl]-N'-[3-[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]butyl]amino]propyl]butane-1,4-diamine
CID 118403322
methane;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
CID 158129365
N,N,N',N'-tetrakis(3-aminopropyl)decane-1,10-diamine
CID 87383613
2-[(2-amino-2-oxoethyl)-(3-aminopropyl)amino]acetic acid
CID 107440465
2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid
CID 20818022
N,N-dibutylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87904249
acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173032412
3-[bis(3-aminopropyl)amino]propanamide
CID 88922422
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid
CID 3014226

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine?
The IUPAC name of 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine (CID 157275994) is 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine.
What is the SMILES notation for 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine?
The canonical SMILES for 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine is C=C(OO)C(O)(CC(=O)O)C(=O)O.NCCCN(CCCN)CCCCN(CCCN)CCCN.
What is the InChIKey of 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine?
The InChIKey is AZCLNCSRWMWOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H40N6.C6H8O7/c17-7-3-13-21(14-4-8-18)11-1-2-12-22(15-5-9-19)16-6-10-20;1-3(13-12)6(11,5(9)10)2-4(7)8/h1-20H2;11-12H,1-2H2,(H,7,8)(H,9,10).
What are the key properties of 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine?
2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine has a molecular weight of 508.66 g/mol, XLogP of -0.95, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroperoxyethenyl)-2-hydroxybutanedioic acid;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine is sourced from PubChem (CID 157275994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).