21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide

C143H226N8O7 — CID 90862007

IUPAC21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide
SMILESNC(=O)C#CC#CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC#CC#CC(N)=O)(CCCCCCCCCCCCCCCC#CC#CC(N)=O)C(CCCCCCCCCCCCCCCC#CC#CC(N)=O)(CCCCCCCCCCCCCCCC#CC#CC(N)=O)N(CCCCCCCCCCCCCCCC#CC#CC(N)=O)CCCCCCCCCCCCCCCC#CC#CC(N)=O
InChIInChI=1S/C143H226N8O7/c144-135(152)121-107-93-79-65-51-37-23-9-1-2-16-30-44-58-72-86-100-114-128-142(129-115-101-87-73-59-45-31-17-3-10-24-38-52-66-80-94-108-122-136(145)153,130-116-102-88-74-60-46-32-18-4-11-25-39-53-67-81-95-109-123-137(146)154)143(131-117-103-89-75-61-47-33-19-5-12-26-40-54-68-82-96-110-124-138(147)155,132-118-104-90-76-62-48-34-20-6-13-27-41-55-69-83-97-111-125-139(148)156)151(133-119-105-91-77-63-49-35-21-7-14-28-42-56-70-84-98-112-126-140(149)157)134-120-106-92-78-64-50-36-22-8-15-29-43-57-71-85-99-113-127-141(150)158/h1-78,86-92,100-106,114-120,128-134H2,(H2,144,152)(H2,145,153)(H2,146,154)(H2,147,155)(H2,148,156)(H2,149,157)(H2,150,158)
InChIKeyDLPOKCWRDSBFTD-UHFFFAOYSA-N
MW2169.43 g/mol
LogP33.03
Rot. Bonds108

About 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide

21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide (PubChem CID 90862007) has the molecular formula C143H226N8O7 and a molecular weight of 2169.43 g/mol. Its IUPAC name is 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide.

Molecular Properties

Compound Name21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide
PubChem CID90862007
Molecular FormulaC143H226N8O7
Molecular Weight2169.43 g/mol
Exact Mass2167.76
IUPAC Name21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide
SMILESNC(=O)C#CC#CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC#CC#CC(N)=O)(CCCCCCCCCCCCCCCC#CC#CC(N)=O)C(CCCCCCCCCCCCCCCC#CC#CC(N)=O)(CCCCCCCCCCCCCCCC#CC#CC(N)=O)N(CCCCCCCCCCCCCCCC#CC#CC(N)=O)CCCCCCCCCCCCCCCC#CC#CC(N)=O
InChIInChI=1S/C143H226N8O7/c144-135(152)121-107-93-79-65-51-37-23-9-1-2-16-30-44-58-72-86-100-114-128-142(129-115-101-87-73-59-45-31-17-3-10-24-38-52-66-80-94-108-122-136(145)153,130-116-102-88-74-60-46-32-18-4-11-25-39-53-67-81-95-109-123-137(146)154)143(131-117-103-89-75-61-47-33-19-5-12-26-40-54-68-82-96-110-124-138(147)155,132-118-104-90-76-62-48-34-20-6-13-27-41-55-69-83-97-111-125-139(148)156)151(133-119-105-91-77-63-49-35-21-7-14-28-42-56-70-84-98-112-126-140(149)157)134-120-106-92-78-64-50-36-22-8-15-29-43-57-71-85-99-113-127-141(150)158/h1-78,86-92,100-106,114-120,128-134H2,(H2,144,152)(H2,145,153)(H2,146,154)(H2,147,155)(H2,148,156)(H2,149,157)(H2,150,158)
InChIKeyDLPOKCWRDSBFTD-UHFFFAOYSA-N
XLogP33.03
TPSA304.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds108
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002169.43
LogP ≤ 533.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide with MolForge

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Related Compounds

tetrakis(propan-1-amine);21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide
CID 173024808
nona-2,7-diynediamide
CID 44721770
nona-2,4,6-triynamide
CID 46878538
hexadeca-2,4-diynoate
CID 102596611
henicosa-2,4-diynoate
CID 102596615
tricosa-10,12-diynedioic acid
CID 3516470
ethanol;hexadeca-5,7-diynamide
CID 87990154
6-carbamoyl-4,6-dimethylhexacosa-14,16-diynoic acid
CID 118648743
heptacosa-10,12,17-triynedioic acid
CID 4107670
docosa-4,6-diynoic acid
CID 155657987
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
dodeca-2,4-diyn-1-ol
CID 11816199

Frequently Asked Questions

What is the IUPAC name of 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide?
The IUPAC name of 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide (CID 90862007) is 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide.
What is the SMILES notation for 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide?
The canonical SMILES for 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide is NC(=O)C#CC#CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC#CC#CC(N)=O)(CCCCCCCCCCCCCCCC#CC#CC(N)=O)C(CCCCCCCCCCCCCCCC#CC#CC(N)=O)(CCCCCCCCCCCCCCCC#CC#CC(N)=O)N(CCCCCCCCCCCCCCCC#CC#CC(N)=O)CCCCCCCCCCCCCCCC#CC#CC(N)=O.
What is the InChIKey of 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide?
The InChIKey is DLPOKCWRDSBFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C143H226N8O7/c144-135(152)121-107-93-79-65-51-37-23-9-1-2-16-30-44-58-72-86-100-114-128-142(129-115-101-87-73-59-45-31-17-3-10-24-38-52-66-80-94-108-122-136(145)153,130-116-102-88-74-60-46-32-18-4-11-25-39-53-67-81-95-109-123-137(146)154)143(131-117-103-89-75-61-47-33-19-5-12-26-40-54-68-82-96-110-124-138(147)155,132-118-104-90-76-62-48-34-20-6-13-27-41-55-69-83-97-111-125-139(148)156)151(133-119-105-91-77-63-49-35-21-7-14-28-42-56-70-84-98-112-126-140(149)157)134-120-106-92-78-64-50-36-22-8-15-29-43-57-71-85-99-113-127-141(150)158/h1-78,86-92,100-106,114-120,128-134H2,(H2,144,152)(H2,145,153)(H2,146,154)(H2,147,155)(H2,148,156)(H2,149,157)(H2,150,158).
What are the key properties of 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide?
21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide has a molecular weight of 2169.43 g/mol, XLogP of 33.03, 108 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22,22-tris(20-amino-20-oxoicosa-16,18-diynyl)-21-[bis(20-amino-20-oxoicosa-16,18-diynyl)amino]tritetraconta-2,4,39,41-tetraynediamide is sourced from PubChem (CID 90862007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).