N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

C54H114N4O5 — CID 135274546

IUPACN-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCOCC(COCCN(CCC(C)C)CCC(C)C)OC(COCCN(CCC(C)C)CCC(C)C)COCCN(CCC(C)C)CCC(C)C)CCC(C)C
InChIInChI=1S/C54H114N4O5/c1-45(2)17-25-55(26-18-46(3)4)33-37-59-41-53(42-60-38-34-56(27-19-47(5)6)28-20-48(7)8)63-54(43-61-39-35-57(29-21-49(9)10)30-22-50(11)12)44-62-40-36-58(31-23-51(13)14)32-24-52(15)16/h45-54H,17-44H2,1-16H3
InChIKeyQCWOYCVVQYWNJM-UHFFFAOYSA-N
MW899.53 g/mol
LogP11.38
Rot. Bonds46

About N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine

N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (PubChem CID 135274546) has the molecular formula C54H114N4O5 and a molecular weight of 899.53 g/mol. Its IUPAC name is N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
PubChem CID135274546
Molecular FormulaC54H114N4O5
Molecular Weight899.53 g/mol
Exact Mass898.88
IUPAC NameN-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
SMILESCC(C)CCN(CCOCC(COCCN(CCC(C)C)CCC(C)C)OC(COCCN(CCC(C)C)CCC(C)C)COCCN(CCC(C)C)CCC(C)C)CCC(C)C
InChIInChI=1S/C54H114N4O5/c1-45(2)17-25-55(26-18-46(3)4)33-37-59-41-53(42-60-38-34-56(27-19-47(5)6)28-20-48(7)8)63-54(43-61-39-35-57(29-21-49(9)10)30-22-50(11)12)44-62-40-36-58(31-23-51(13)14)32-24-52(15)16/h45-54H,17-44H2,1-16H3
InChIKeyQCWOYCVVQYWNJM-UHFFFAOYSA-N
XLogP11.38
TPSA59.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.53
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine with MolForge

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Related Compounds

3-methyl-N-[2-(3-methylbutoxy)ethyl]-N-propylbutan-1-amine;2-methylpentane
CID 178112735
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 63389719
CID 164599838
CID 164599838
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
1-[2-(diethylamino)ethoxy]propan-2-ol
CID 15233137
3-[3-hydroxypropyl(3-methylbutyl)amino]propan-1-ol
CID 139910076
N-(isocyanomethyl)-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 58574446
2-[2-[bis(3-methylbutyl)amino]ethoxy]aniline
CID 107869353
N-butyl-N-(2-chloroethyl)-3-methylbutan-1-amine
CID 63389517

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The IUPAC name of N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine (CID 135274546) is N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine.
What is the SMILES notation for N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The canonical SMILES for N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is CC(C)CCN(CCOCC(COCCN(CCC(C)C)CCC(C)C)OC(COCCN(CCC(C)C)CCC(C)C)COCCN(CCC(C)C)CCC(C)C)CCC(C)C.
What is the InChIKey of N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
The InChIKey is QCWOYCVVQYWNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H114N4O5/c1-45(2)17-25-55(26-18-46(3)4)33-37-59-41-53(42-60-38-34-56(27-19-47(5)6)28-20-48(7)8)63-54(43-61-39-35-57(29-21-49(9)10)30-22-50(11)12)44-62-40-36-58(31-23-51(13)14)32-24-52(15)16/h45-54H,17-44H2,1-16H3.
What are the key properties of N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine?
N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine has a molecular weight of 899.53 g/mol, XLogP of 11.38, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1,3-bis[2-[bis(3-methylbutyl)amino]ethoxy]propan-2-yloxy]-3-[2-[bis(3-methylbutyl)amino]ethoxy]propoxy]ethyl]-3-methyl-N-(3-methylbutyl)butan-1-amine is sourced from PubChem (CID 135274546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).