2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine

C47H87NO2 — CID 54596994

IUPAC2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
SMILESCCCCCC1CC1CC1CC1CCCCCCCCC1(CCCCCCCCC2CC2CC2CC2CCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C47H87NO2/c1-5-7-17-23-38-31-42(38)35-44-33-40(44)25-19-13-9-11-15-21-28-47(49-37-46(50-47)27-30-48(3)4)29-22-16-12-10-14-20-26-41-34-45(41)36-43-32-39(43)24-18-8-6-2/h38-46H,5-37H2,1-4H3
InChIKeyMFYBFCZNDPLJKL-UHFFFAOYSA-N
MW698.22 g/mol
LogP13.78
Rot. Bonds33

About 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine

2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine (PubChem CID 54596994) has the molecular formula C47H87NO2 and a molecular weight of 698.22 g/mol. Its IUPAC name is 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
PubChem CID54596994
Molecular FormulaC47H87NO2
Molecular Weight698.22 g/mol
Exact Mass697.67
IUPAC Name2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
SMILESCCCCCC1CC1CC1CC1CCCCCCCCC1(CCCCCCCCC2CC2CC2CC2CCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C47H87NO2/c1-5-7-17-23-38-31-42(38)35-44-33-40(44)25-19-13-9-11-15-21-28-47(49-37-46(50-47)27-30-48(3)4)29-22-16-12-10-14-20-26-41-34-45(41)36-43-32-39(43)24-18-8-6-2/h38-46H,5-37H2,1-4H3
InChIKeyMFYBFCZNDPLJKL-UHFFFAOYSA-N
XLogP13.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.22
LogP ≤ 513.78
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

N,N-dimethyl-2-[2-[5-[2-[[2-[(2-pentylcyclopropyl)methyl]-1-bicyclo[1.1.0]butanyl]methyl]cyclopropyl]pentyl]-2-[5-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]pentyl]-1,3-dioxolan-4-yl]ethanamine
CID 123354319
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 170382432
2-[2-hexadecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 67477805
2-[2,2-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 166138256
N,N-dimethyl-2-(2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolan-4-yl)ethanamine
CID 76686125
N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
CID 169169928
2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
CID 166138282
N,N-dimethyl-2-[2-(9-methylheptadecyl)-2-[(Z)-octadec-9-enyl]-1,3-dioxolan-4-yl]ethanamine
CID 134268658
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
4-butyl-2,2-dipropyl-1,3-dioxolane
CID 54392878
N,N-diethyl-2-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 68661838
1-[(4S)-2,2-bis[(8Z,10Z)-hexadeca-8,10-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylmethanamine
CID 46187857

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine (CID 54596994) is 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine is CCCCCC1CC1CC1CC1CCCCCCCCC1(CCCCCCCCC2CC2CC2CC2CCCCC)OCC(CCN(C)C)O1.
What is the InChIKey of 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
The InChIKey is MFYBFCZNDPLJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87NO2/c1-5-7-17-23-38-31-42(38)35-44-33-40(44)25-19-13-9-11-15-21-28-47(49-37-46(50-47)27-30-48(3)4)29-22-16-12-10-14-20-26-41-34-45(41)36-43-32-39(43)24-18-8-6-2/h38-46H,5-37H2,1-4H3.
What are the key properties of 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine?
2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine has a molecular weight of 698.22 g/mol, XLogP of 13.78, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 54596994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).