18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide

C94H180N22O8 — CID 175974190

IUPAC18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
SMILES[N-]=[N+]=NCCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCN(CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-])CCN(CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-])CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C94H180N22O8/c95-111-107-69-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-87(117)99-73-77-103-91(121)65-81-115(82-66-92(122)104-78-74-100-88(118)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-70-108-112-96)85-86-116(83-67-93(123)105-79-75-101-89(119)63-55-47-39-31-23-15-7-3-11-19-27-35-43-51-59-71-109-113-97)84-68-94(124)106-80-76-102-90(120)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-72-110-114-98/h1-86H2,(H,99,117)(H,100,118)(H,101,119)(H,102,120)(H,103,121)(H,104,122)(H,105,123)(H,106,124)
InChIKeyXBOVQLXBIZHTIO-UHFFFAOYSA-N
MW1746.62 g/mol
LogP22.29
Rot. Bonds99

About 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide

18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide (PubChem CID 175974190) has the molecular formula C94H180N22O8 and a molecular weight of 1746.62 g/mol. Its IUPAC name is 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide.

Molecular Properties

Compound Name18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
PubChem CID175974190
Molecular FormulaC94H180N22O8
Molecular Weight1746.62 g/mol
Exact Mass1745.44
IUPAC Name18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
SMILES[N-]=[N+]=NCCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCN(CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-])CCN(CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-])CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C94H180N22O8/c95-111-107-69-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-87(117)99-73-77-103-91(121)65-81-115(82-66-92(122)104-78-74-100-88(118)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-70-108-112-96)85-86-116(83-67-93(123)105-79-75-101-89(119)63-55-47-39-31-23-15-7-3-11-19-27-35-43-51-59-71-109-113-97)84-68-94(124)106-80-76-102-90(120)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-72-110-114-98/h1-86H2,(H,99,117)(H,100,118)(H,101,119)(H,102,120)(H,103,121)(H,104,122)(H,105,123)(H,106,124)
InChIKeyXBOVQLXBIZHTIO-UHFFFAOYSA-N
XLogP22.29
TPSA434.32 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds99
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.62
LogP ≤ 522.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide with MolForge

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Related Compounds

N-[2-[3-[2-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]-[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-18-azidooctadecanamide
CID 174159965
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
N-(4-azidobutyl)heptanamide
CID 106386394
N-(4-azidobutyl)hexanamide
CID 106386708
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
CID 118129737
6-azido-N-methylhexanamide
CID 130188396
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-azidohexanamide
CID 171532583
(9Z,12Z)-N-(6-azidohexyl)octadeca-9,12-dienamide
CID 53251543
5-azidopentyl 3-[bis[3-(5-azidopentoxy)-3-oxopropyl]amino]propanoate
CID 132604980
3-(5-azidopentanoylamino)propyl methanesulfonate
CID 129036756
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119

Frequently Asked Questions

What is the IUPAC name of 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide?
The IUPAC name of 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide (CID 175974190) is 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide.
What is the SMILES notation for 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide?
The canonical SMILES for 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide is [N-]=[N+]=NCCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCN(CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-])CCN(CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-])CCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCN=[N+]=[N-].
What is the InChIKey of 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide?
The InChIKey is XBOVQLXBIZHTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H180N22O8/c95-111-107-69-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-87(117)99-73-77-103-91(121)65-81-115(82-66-92(122)104-78-74-100-88(118)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-70-108-112-96)85-86-116(83-67-93(123)105-79-75-101-89(119)63-55-47-39-31-23-15-7-3-11-19-27-35-43-51-59-71-109-113-97)84-68-94(124)106-80-76-102-90(120)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-72-110-114-98/h1-86H2,(H,99,117)(H,100,118)(H,101,119)(H,102,120)(H,103,121)(H,104,122)(H,105,123)(H,106,124).
What are the key properties of 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide?
18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide has a molecular weight of 1746.62 g/mol, XLogP of 22.29, 99 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide is sourced from PubChem (CID 175974190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).