N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine

C44H87NO4 — CID 169169928

IUPACN,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
SMILESCCCCCCN(CCCCC1COC(CCCCCC)(CCCCCC)O1)CCCCC1COC(CCCCCC)(CCCCCC)O1
InChIInChI=1S/C44H87NO4/c1-6-11-16-23-32-43(33-24-17-12-7-2)46-39-41(48-43)30-21-28-37-45(36-27-20-15-10-5)38-29-22-31-42-40-47-44(49-42,34-25-18-13-8-3)35-26-19-14-9-4/h41-42H,6-40H2,1-5H3
InChIKeyOLJMCXAWGMYTLB-UHFFFAOYSA-N
MW694.18 g/mol
LogP13.31
Rot. Bonds35

About N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine

N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine (PubChem CID 169169928) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine.

Molecular Properties

Compound NameN,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
PubChem CID169169928
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC NameN,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
SMILESCCCCCCN(CCCCC1COC(CCCCCC)(CCCCCC)O1)CCCCC1COC(CCCCCC)(CCCCCC)O1
InChIInChI=1S/C44H87NO4/c1-6-11-16-23-32-43(33-24-17-12-7-2)46-39-41(48-43)30-21-28-37-45(36-27-20-15-10-5)38-29-22-31-42-40-47-44(49-42,34-25-18-13-8-3)35-26-19-14-9-4/h41-42H,6-40H2,1-5H3
InChIKeyOLJMCXAWGMYTLB-UHFFFAOYSA-N
XLogP13.31
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

4-butyl-2,2-dipropyl-1,3-dioxolane
CID 54392878
2-[2,2-bis[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 54596994
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
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
2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 170382432
2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
CID 166138282
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
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2,2,4-tripentyl-1,3-dioxane
CID 70185089
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine?
The IUPAC name of N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine (CID 169169928) is N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine.
What is the SMILES notation for N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine?
The canonical SMILES for N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine is CCCCCCN(CCCCC1COC(CCCCCC)(CCCCCC)O1)CCCCC1COC(CCCCCC)(CCCCCC)O1.
What is the InChIKey of N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine?
The InChIKey is OLJMCXAWGMYTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO4/c1-6-11-16-23-32-43(33-24-17-12-7-2)46-39-41(48-43)30-21-28-37-45(36-27-20-15-10-5)38-29-22-31-42-40-47-44(49-42,34-25-18-13-8-3)35-26-19-14-9-4/h41-42H,6-40H2,1-5H3.
What are the key properties of N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine?
N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine has a molecular weight of 694.18 g/mol, XLogP of 13.31, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine is sourced from PubChem (CID 169169928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).