4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine

C41H86N2O2 — CID 58492003

IUPAC4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C41H86N2O2/c1-7-9-11-13-14-15-16-17-18-20-25-29-39-45-40-41(33-30-35-42(3)4,34-31-36-43(5)6)32-26-22-19-21-24-28-38-44-37-27-23-12-10-8-2/h7-40H2,1-6H3
InChIKeySHRUQDXRCPLRGP-UHFFFAOYSA-N
MW639.15 g/mol
LogP12.09
Rot. Bonds38

About 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine

4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine (PubChem CID 58492003) has the molecular formula C41H86N2O2 and a molecular weight of 639.15 g/mol. Its IUPAC name is 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine.

Molecular Properties

Compound Name4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
PubChem CID58492003
Molecular FormulaC41H86N2O2
Molecular Weight639.15 g/mol
Exact Mass638.67
IUPAC Name4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
SMILESCCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C41H86N2O2/c1-7-9-11-13-14-15-16-17-18-20-25-29-39-45-40-41(33-30-35-42(3)4,34-31-36-43(5)6)32-26-22-19-21-24-28-38-44-37-27-23-12-10-8-2/h7-40H2,1-6H3
InChIKeySHRUQDXRCPLRGP-UHFFFAOYSA-N
XLogP12.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
CID 58492058
1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
CID 58491994
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
CID 161397678
5-[10-[5-(dimethylamino)pentoxy]decoxy]-N,N-dimethylpentan-1-amine
CID 154134188
2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
CID 58491992
6-[3-(dimethylamino)propoxy]-N,N-dimethylhexan-1-amine
CID 71335921
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-decoxydocosane
CID 87077677

Frequently Asked Questions

What is the IUPAC name of 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine?
The IUPAC name of 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine (CID 58492003) is 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine.
What is the SMILES notation for 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine?
The canonical SMILES for 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine is CCCCCCCCCCCCCCOCC(CCCCCCCCOCCCCCCC)(CCCN(C)C)CCCN(C)C.
What is the InChIKey of 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine?
The InChIKey is SHRUQDXRCPLRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86N2O2/c1-7-9-11-13-14-15-16-17-18-20-25-29-39-45-40-41(33-30-35-42(3)4,34-31-36-43(5)6)32-26-22-19-21-24-28-38-44-37-27-23-12-10-8-2/h7-40H2,1-6H3.
What are the key properties of 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine?
4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine has a molecular weight of 639.15 g/mol, XLogP of 12.09, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine is sourced from PubChem (CID 58492003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).