1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate

C47H87NO2 — CID 54596835

IUPAC1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
SMILESCCCCCC1CC1CC1CC1CCCCCCCCC(CCCCCCCCC1CC1CC1CC1CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C47H87NO2/c1-5-7-17-24-38-32-42(38)36-44-34-40(44)26-19-13-9-11-15-21-28-46(50-47(49)30-23-31-48(3)4)29-22-16-12-10-14-20-27-41-35-45(41)37-43-33-39(43)25-18-8-6-2/h38-46H,5-37H2,1-4H3
InChIKeySUSWFCVLDSAKGG-UHFFFAOYSA-N
MW698.22 g/mol
LogP13.97
Rot. Bonds35

About 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate

1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate (PubChem CID 54596835) has the molecular formula C47H87NO2 and a molecular weight of 698.22 g/mol. Its IUPAC name is 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
PubChem CID54596835
Molecular FormulaC47H87NO2
Molecular Weight698.22 g/mol
Exact Mass697.67
IUPAC Name1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
SMILESCCCCCC1CC1CC1CC1CCCCCCCCC(CCCCCCCCC1CC1CC1CC1CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C47H87NO2/c1-5-7-17-24-38-32-42(38)36-44-34-40(44)26-19-13-9-11-15-21-28-46(50-47(49)30-23-31-48(3)4)29-22-16-12-10-14-20-27-41-35-45(41)37-43-33-39(43)25-18-8-6-2/h38-46H,5-37H2,1-4H3
InChIKeySUSWFCVLDSAKGG-UHFFFAOYSA-N
XLogP13.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.22
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate
CID 123671578
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
1,17-bis[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,11-bis[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl 4-(dimethylamino)butanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 6-(dimethylamino)hexanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 5-(dimethylamino)pentanoate
CID 158810938
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
CID 170227426
[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate
CID 123192520
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
CID 166116653
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799

Frequently Asked Questions

What is the IUPAC name of 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate?
The IUPAC name of 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate (CID 54596835) is 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate.
What is the SMILES notation for 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate?
The canonical SMILES for 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate is CCCCCC1CC1CC1CC1CCCCCCCCC(CCCCCCCCC1CC1CC1CC1CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate?
The InChIKey is SUSWFCVLDSAKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87NO2/c1-5-7-17-24-38-32-42(38)36-44-34-40(44)26-19-13-9-11-15-21-28-46(50-47(49)30-23-31-48(3)4)29-22-16-12-10-14-20-27-41-35-45(41)37-43-33-39(43)25-18-8-6-2/h38-46H,5-37H2,1-4H3.
What are the key properties of 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate?
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate has a molecular weight of 698.22 g/mol, XLogP of 13.97, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate is sourced from PubChem (CID 54596835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).