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

C50H87NO2 — CID 123354319

IUPACN,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
SMILESCCCCCC1CC1CC1CC1CC1CC1CCCCCC1(CCCCCC2CC2CC23CC2C3CC2CC2CCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C50H87NO2/c1-5-7-11-17-36-25-40(36)29-42-31-43(42)30-41-26-37(41)19-13-9-15-22-50(52-35-46(53-50)21-24-51(3)4)23-16-10-14-20-39-28-45(39)33-49-34-48(49)47(49)32-44-27-38(44)18-12-8-6-2/h36-48H,5-35H2,1-4H3
InChIKeyXPRYRBLFQRRPCY-UHFFFAOYSA-N
MW734.25 g/mol
LogP13.49
Rot. Bonds31

About 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

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 (PubChem CID 123354319) has the molecular formula C50H87NO2 and a molecular weight of 734.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID123354319
Molecular FormulaC50H87NO2
Molecular Weight734.25 g/mol
Exact Mass733.67
IUPAC NameN,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
SMILESCCCCCC1CC1CC1CC1CC1CC1CCCCCC1(CCCCCC2CC2CC23CC2C3CC2CC2CCCCC)OCC(CCN(C)C)O1
InChIInChI=1S/C50H87NO2/c1-5-7-11-17-36-25-40(36)29-42-31-43(42)30-41-26-37(41)19-13-9-15-22-50(52-35-46(53-50)21-24-51(3)4)23-16-10-14-20-39-28-45(39)33-49-34-48(49)47(49)32-44-27-38(44)18-12-8-6-2/h36-48H,5-35H2,1-4H3
InChIKeyXPRYRBLFQRRPCY-UHFFFAOYSA-N
XLogP13.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.25
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 54596994
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
10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate
CID 166667839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC1CC1CC1CC1CC1CC1CCCCCC1(CCCCCC2CC2CC23CC2C3CC2CC2CCCCC)OCC(CCN(C)C)O1.
What is the InChIKey of 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?
The InChIKey is XPRYRBLFQRRPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H87NO2/c1-5-7-11-17-36-25-40(36)29-42-31-43(42)30-41-26-37(41)19-13-9-15-22-50(52-35-46(53-50)21-24-51(3)4)23-16-10-14-20-39-28-45(39)33-49-34-48(49)47(49)32-44-27-38(44)18-12-8-6-2/h36-48H,5-35H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 734.25 g/mol, XLogP of 13.49, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123354319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).