N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine

C46H93NO4 — CID 90830636

IUPACN-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine
SMILESCCCCCCCCCCCCCCOCC(CC/N=C(\C)CC(C)(CC)OCCC(C)(CC)OC)OCCCCCCCCCCCCCC
InChIInChI=1S/C46H93NO4/c1-9-13-15-17-19-21-23-25-27-29-31-33-38-49-42-44(50-39-34-32-30-28-26-24-22-20-18-16-14-10-2)35-37-47-43(5)41-46(7,12-4)51-40-36-45(6,11-3)48-8/h44H,9-42H2,1-8H3/b47-43+
InChIKeyHXJZHQFVAOGWOA-HPVLHQIISA-N
MW724.25 g/mol
LogP14.42
Rot. Bonds41

About N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine

N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine (PubChem CID 90830636) has the molecular formula C46H93NO4 and a molecular weight of 724.25 g/mol. Its IUPAC name is N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine.

Molecular Properties

Compound NameN-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine
PubChem CID90830636
Molecular FormulaC46H93NO4
Molecular Weight724.25 g/mol
Exact Mass723.71
IUPAC NameN-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine
SMILESCCCCCCCCCCCCCCOCC(CC/N=C(\C)CC(C)(CC)OCCC(C)(CC)OC)OCCCCCCCCCCCCCC
InChIInChI=1S/C46H93NO4/c1-9-13-15-17-19-21-23-25-27-29-31-33-38-49-42-44(50-39-34-32-30-28-26-24-22-20-18-16-14-10-2)35-37-47-43(5)41-46(7,12-4)51-40-36-45(6,11-3)48-8/h44H,9-42H2,1-8H3/b47-43+
InChIKeyHXJZHQFVAOGWOA-HPVLHQIISA-N
XLogP14.42
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.25
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-decoxy-3-octadecoxybutyl)-2-(3-methoxy-3-methylpentoxy)-2-methylbutanamide
CID 90710821
4-(3-methoxy-3-methylpentoxy)-3-methyl-N-(3-octadecoxy-4-tetradecoxybutyl)pentanamide
CID 91111597
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
N-[3,4-di(tetradecoxy)butyl]-2-(3-methoxy-3-methylbutoxy)-2-methylbutanamide
CID 143880295
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-methoxy-10-(4-octoxy-2-pentoxybutoxy)decane
CID 102089285
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
1-(2-hexoxypropoxy)hexane
CID 71353992

Frequently Asked Questions

What is the IUPAC name of N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine?
The IUPAC name of N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine (CID 90830636) is N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine.
What is the SMILES notation for N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine?
The canonical SMILES for N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine is CCCCCCCCCCCCCCOCC(CC/N=C(\C)CC(C)(CC)OCCC(C)(CC)OC)OCCCCCCCCCCCCCC.
What is the InChIKey of N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine?
The InChIKey is HXJZHQFVAOGWOA-HPVLHQIISA-N. The full InChI is InChI=1S/C46H93NO4/c1-9-13-15-17-19-21-23-25-27-29-31-33-38-49-42-44(50-39-34-32-30-28-26-24-22-20-18-16-14-10-2)35-37-47-43(5)41-46(7,12-4)51-40-36-45(6,11-3)48-8/h44H,9-42H2,1-8H3/b47-43+.
What are the key properties of N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine?
N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine has a molecular weight of 724.25 g/mol, XLogP of 14.42, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-di(tetradecoxy)butyl]-4-(3-methoxy-3-methylpentoxy)-4-methylhexan-2-imine is sourced from PubChem (CID 90830636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).