CID 59846978

C23H52B2N8O4 — CID 59846978

IUPAC—
SMILESC[B]CC(O)CN(CCNCCNCCNC(=O)CC(=O)NCCNCCNCCN)CC(O)C[B]C
InChIInChI=1S/C23H52B2N8O4/c1-24-16-20(34)18-33(19-21(35)17-25-2)14-13-30-8-7-29-10-12-32-23(37)15-22(36)31-11-9-28-6-5-27-4-3-26/h20-21,27-30,34-35H,3-19,26H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyVOMLPYCRZNOVCQ-UHFFFAOYSA-N
MW526.35 g/mol
LogP-3.71
Rot. Bonds27

About CID 59846978

CID 59846978 (PubChem CID 59846978) has the molecular formula C23H52B2N8O4 and a molecular weight of 526.35 g/mol.

Molecular Properties

Compound NameCID 59846978
PubChem CID59846978
Molecular FormulaC23H52B2N8O4
Molecular Weight526.35 g/mol
Exact Mass526.43
IUPAC Name—
SMILESC[B]CC(O)CN(CCNCCNCCNC(=O)CC(=O)NCCNCCNCCN)CC(O)C[B]C
InChIInChI=1S/C23H52B2N8O4/c1-24-16-20(34)18-33(19-21(35)17-25-2)14-13-30-8-7-29-10-12-32-23(37)15-22(36)31-11-9-28-6-5-27-4-3-26/h20-21,27-30,34-35H,3-19,26H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyVOMLPYCRZNOVCQ-UHFFFAOYSA-N
XLogP-3.71
TPSA176.04 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 5-3.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[2-(2-aminoethylamino)ethyl]propanediamide
CID 100925313
N,N'-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]propanediamide
CID 59846980
N-(2-aminoethyl)-2-[[2-(2-aminoethylamino)-2-oxoethyl]-[3-[bis[2-(2-aminoethylamino)-2-oxoethyl]amino]-2-hydroxypropyl]amino]acetamide
CID 87926098
N'-[2-[2-[[3-(5-aminopentylamino)-3-oxopropanoyl]amino]ethyl-(2,3-dihydroxypropyl)amino]ethyl]-N-propylpropanediamide
CID 58425894
N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3-[2-[[3-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]-3-oxopropyl]-[2-[[3-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]-3-oxopropyl]-[2-[[3-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]-3-oxopropyl]-ethylamino]ethyl]amino]ethyl]amino]ethyl-ethylamino]propanamide
CID 132559980
2-[2-(2-aminoethylamino)ethylamino]ethylurea
CID 175595434
N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-8-[2-[2-[2-(3-aminopropylamino)ethylamino]ethylamino]ethyl-(1-hydroxynonyl)amino]octanamide
CID 21115050
1-[2-(2-aminoethylamino)ethyl-(1-hydroxypropyl)amino]propan-1-ol
CID 23036601
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[3-[3-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]propylamino]propyl]amino]propanamide
CID 10579255
1-[2-[2-(2-aminoethylamino)ethylamino]ethyl-[2-[bis[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl]amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 88536004
N-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethyl]octanamide
CID 71344394
acetic acid;1-[2-(2-aminoethylamino)ethyl-(1-hydroxyethyl)amino]ethanol
CID 19091199

Frequently Asked Questions

What is the IUPAC name of CID 59846978?
The IUPAC name of CID 59846978 (CID 59846978) is not available.
What is the SMILES notation for CID 59846978?
The canonical SMILES for CID 59846978 is C[B]CC(O)CN(CCNCCNCCNC(=O)CC(=O)NCCNCCNCCN)CC(O)C[B]C.
What is the InChIKey of CID 59846978?
The InChIKey is VOMLPYCRZNOVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H52B2N8O4/c1-24-16-20(34)18-33(19-21(35)17-25-2)14-13-30-8-7-29-10-12-32-23(37)15-22(36)31-11-9-28-6-5-27-4-3-26/h20-21,27-30,34-35H,3-19,26H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of CID 59846978?
CID 59846978 has a molecular weight of 526.35 g/mol, XLogP of -3.71, 27 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59846978 is sourced from PubChem (CID 59846978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).