17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine

C46H97NO3Si — CID 173496876

IUPAC17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCO[SiH2]OC(CCCCCCCCCCCCCCC(C)CN)OCCCCCCCCCCCC
InChIInChI=1S/C46H97NO3Si/c1-4-6-8-10-12-14-16-17-20-23-27-31-35-39-43-49-51-50-46(48-42-38-34-30-26-15-13-11-9-7-5-2)41-37-33-29-25-22-19-18-21-24-28-32-36-40-45(3)44-47/h45-46H,4-44,47,51H2,1-3H3
InChIKeyPWIIKRBQLBSZKR-UHFFFAOYSA-N
MW740.37 g/mol
LogP14.82
Rot. Bonds46

About 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine

17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine (PubChem CID 173496876) has the molecular formula C46H97NO3Si and a molecular weight of 740.37 g/mol. Its IUPAC name is 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine.

Molecular Properties

Compound Name17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine
PubChem CID173496876
Molecular FormulaC46H97NO3Si
Molecular Weight740.37 g/mol
Exact Mass739.72
IUPAC Name17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine
SMILESCCCCCCCCCCCCCCCCO[SiH2]OC(CCCCCCCCCCCCCCC(C)CN)OCCCCCCCCCCCC
InChIInChI=1S/C46H97NO3Si/c1-4-6-8-10-12-14-16-17-20-23-27-31-35-39-43-49-51-50-46(48-42-38-34-30-26-15-13-11-9-7-5-2)41-37-33-29-25-22-19-18-21-24-28-32-36-40-45(3)44-47/h45-46H,4-44,47,51H2,1-3H3
InChIKeyPWIIKRBQLBSZKR-UHFFFAOYSA-N
XLogP14.82
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.37
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylnonan-1-amine
CID 21396878
2-methyltricosan-1-amine
CID 87547792
2-methyloctadecan-1-amine
CID 56980469
(15-amino-14-methylpentadecyl) tritetradecyl silicate
CID 175996343
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
6-methyl-1,1-dioctoxyheptane
CID 171428766
4,4-dioctadecoxybutan-1-amine
CID 87498240
1,1-dibutoxyoctane
CID 54557001
3-[di(tetradecoxy)methylsilyl]-2-methylpropan-1-amine
CID 152765452
dioctadecoxysilane
CID 175166097
magnesium;1-(1-decoxyhexoxy)decane;bromide
CID 165175041
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032

Frequently Asked Questions

What is the IUPAC name of 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine?
The IUPAC name of 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine (CID 173496876) is 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine.
What is the SMILES notation for 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine?
The canonical SMILES for 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine is CCCCCCCCCCCCCCCCO[SiH2]OC(CCCCCCCCCCCCCCC(C)CN)OCCCCCCCCCCCC.
What is the InChIKey of 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine?
The InChIKey is PWIIKRBQLBSZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H97NO3Si/c1-4-6-8-10-12-14-16-17-20-23-27-31-35-39-43-49-51-50-46(48-42-38-34-30-26-15-13-11-9-7-5-2)41-37-33-29-25-22-19-18-21-24-28-32-36-40-45(3)44-47/h45-46H,4-44,47,51H2,1-3H3.
What are the key properties of 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine?
17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine has a molecular weight of 740.37 g/mol, XLogP of 14.82, 46 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-dodecoxy-17-hexadecoxysilyloxy-2-methylheptadecan-1-amine is sourced from PubChem (CID 173496876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).