8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid

C140H264N4O20 — CID 158528330

IUPAC8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid
SMILESCCCCCCCCCCCCOC(=O)CCN(CCCCC(CC(=O)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CC(=O)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)N(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C140H264N4O20/c1-9-17-25-33-41-49-57-65-73-87-117-157-132(147)98-109-141(110-99-133(148)158-118-88-74-66-58-50-42-34-26-18-10-2)106-84-81-95-127(130(145)126-128(140(155)156)96-82-85-107-142(111-100-134(149)159-119-89-75-67-59-51-43-35-27-19-11-3)112-101-135(150)160-120-90-76-68-60-52-44-36-28-20-12-4)125-131(146)129(144(115-104-138(153)163-123-93-79-71-63-55-47-39-31-23-15-7)116-105-139(154)164-124-94-80-72-64-56-48-40-32-24-16-8)97-83-86-108-143(113-102-136(151)161-121-91-77-69-61-53-45-37-29-21-13-5)114-103-137(152)162-122-92-78-70-62-54-46-38-30-22-14-6/h127-129H,9-126H2,1-8H3,(H,155,156)
InChIKeyHNBDBDYSWAQKLR-UHFFFAOYSA-N
MW2323.66 g/mol
LogP37.14
Rot. Bonds135

About 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid

8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid (PubChem CID 158528330) has the molecular formula C140H264N4O20 and a molecular weight of 2323.66 g/mol. Its IUPAC name is 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid.

Molecular Properties

Compound Name8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid
PubChem CID158528330
Molecular FormulaC140H264N4O20
Molecular Weight2323.66 g/mol
Exact Mass2321.98
IUPAC Name8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid
SMILESCCCCCCCCCCCCOC(=O)CCN(CCCCC(CC(=O)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CC(=O)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)N(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C140H264N4O20/c1-9-17-25-33-41-49-57-65-73-87-117-157-132(147)98-109-141(110-99-133(148)158-118-88-74-66-58-50-42-34-26-18-10-2)106-84-81-95-127(130(145)126-128(140(155)156)96-82-85-107-142(111-100-134(149)159-119-89-75-67-59-51-43-35-27-19-11-3)112-101-135(150)160-120-90-76-68-60-52-44-36-28-20-12-4)125-131(146)129(144(115-104-138(153)163-123-93-79-71-63-55-47-39-31-23-15-7)116-105-139(154)164-124-94-80-72-64-56-48-40-32-24-16-8)97-83-86-108-143(113-102-136(151)161-121-91-77-69-61-53-45-37-29-21-13-5)114-103-137(152)162-122-92-78-70-62-54-46-38-30-22-14-6/h127-129H,9-126H2,1-8H3,(H,155,156)
InChIKeyHNBDBDYSWAQKLR-UHFFFAOYSA-N
XLogP37.14
TPSA294.80 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds135
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002323.66
LogP ≤ 537.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid with MolForge

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Related Compounds

2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane
CID 159461943
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
2-[bis(carboxymethyl)amino]-6-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]hexanoic acid
CID 165376598
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218

Frequently Asked Questions

What is the IUPAC name of 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid?
The IUPAC name of 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid (CID 158528330) is 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid.
What is the SMILES notation for 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid?
The canonical SMILES for 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid is CCCCCCCCCCCCOC(=O)CCN(CCCCC(CC(=O)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CC(=O)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)N(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid?
The InChIKey is HNBDBDYSWAQKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H264N4O20/c1-9-17-25-33-41-49-57-65-73-87-117-157-132(147)98-109-141(110-99-133(148)158-118-88-74-66-58-50-42-34-26-18-10-2)106-84-81-95-127(130(145)126-128(140(155)156)96-82-85-107-142(111-100-134(149)159-119-89-75-67-59-51-43-35-27-19-11-3)112-101-135(150)160-120-90-76-68-60-52-44-36-28-20-12-4)125-131(146)129(144(115-104-138(153)163-123-93-79-71-63-55-47-39-31-23-15-7)116-105-139(154)164-124-94-80-72-64-56-48-40-32-24-16-8)97-83-86-108-143(113-102-136(151)161-121-91-77-69-61-53-45-37-29-21-13-5)114-103-137(152)162-122-92-78-70-62-54-46-38-30-22-14-6/h127-129H,9-126H2,1-8H3,(H,155,156).
What are the key properties of 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid?
8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid has a molecular weight of 2323.66 g/mol, XLogP of 37.14, 135 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid is sourced from PubChem (CID 158528330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).