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

C155H262N12O7 — CID 173024808

IUPACtetrakis(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
SMILESCCCN.CCCN.CCCN.CCCN.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
InChIInChI=1S/C143H226N8O7.4C3H9N/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;4*1-2-3-4/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);4*2-4H2,1H3
InChIKeyJGOXSUDQONOELI-UHFFFAOYSA-N
MW2405.88 g/mol
LogP34.45
Rot. Bonds112

About 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

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 (PubChem CID 173024808) has the molecular formula C155H262N12O7 and a molecular weight of 2405.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrakis(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
PubChem CID173024808
Molecular FormulaC155H262N12O7
Molecular Weight2405.88 g/mol
Exact Mass2404.05
IUPAC Nametetrakis(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
SMILESCCCN.CCCN.CCCN.CCCN.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
InChIInChI=1S/C143H226N8O7.4C3H9N/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;4*1-2-3-4/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);4*2-4H2,1H3
InChIKeyJGOXSUDQONOELI-UHFFFAOYSA-N
XLogP34.45
TPSA408.95 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds112
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002405.88
LogP ≤ 534.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN.CCCN.CCCN.CCCN.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 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?
The InChIKey is JGOXSUDQONOELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C143H226N8O7.4C3H9N/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;4*1-2-3-4/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);4*2-4H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 2405.88 g/mol, XLogP of 34.45, 112 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173024808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).