1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine

C67H138N2O12 — CID 151041000

IUPAC1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine
SMILESCOC(CCCCCCCCCCCCC(N)(CCCCCCCCCCCCC(OC)(OC)OC)CC(N)(CCCCCCCCCCCCC(OC)(OC)OC)CCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C67H138N2O12/c1-70-64(71-2,72-3)57-49-41-33-25-17-13-21-29-37-45-53-62(68,54-46-38-30-22-14-18-26-34-42-50-58-65(73-4,74-5)75-6)61-63(69,55-47-39-31-23-15-19-27-35-43-51-59-66(76-7,77-8)78-9)56-48-40-32-24-16-20-28-36-44-52-60-67(79-10,80-11)81-12/h13-61,68-69H2,1-12H3
InChIKeyMCBVKALTVADOTA-UHFFFAOYSA-N
MW1163.84 g/mol
LogP17.87
Rot. Bonds66

About 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine

1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine (PubChem CID 151041000) has the molecular formula C67H138N2O12 and a molecular weight of 1163.84 g/mol. Its IUPAC name is 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine.

Molecular Properties

Compound Name1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine
PubChem CID151041000
Molecular FormulaC67H138N2O12
Molecular Weight1163.84 g/mol
Exact Mass1163.02
IUPAC Name1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine
SMILESCOC(CCCCCCCCCCCCC(N)(CCCCCCCCCCCCC(OC)(OC)OC)CC(N)(CCCCCCCCCCCCC(OC)(OC)OC)CCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C67H138N2O12/c1-70-64(71-2,72-3)57-49-41-33-25-17-13-21-29-37-45-53-62(68,54-46-38-30-22-14-18-26-34-42-50-58-65(73-4,74-5)75-6)61-63(69,55-47-39-31-23-15-19-27-35-43-51-59-66(76-7,77-8)78-9)56-48-40-32-24-16-20-28-36-44-52-60-67(79-10,80-11)81-12/h13-61,68-69H2,1-12H3
InChIKeyMCBVKALTVADOTA-UHFFFAOYSA-N
XLogP17.87
TPSA162.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds66
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.84
LogP ≤ 517.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine?
The IUPAC name of 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine (CID 151041000) is 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine.
What is the SMILES notation for 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine?
The canonical SMILES for 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine is COC(CCCCCCCCCCCCC(N)(CCCCCCCCCCCCC(OC)(OC)OC)CC(N)(CCCCCCCCCCCCC(OC)(OC)OC)CCCCCCCCCCCCC(OC)(OC)OC)(OC)OC.
What is the InChIKey of 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine?
The InChIKey is MCBVKALTVADOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H138N2O12/c1-70-64(71-2,72-3)57-49-41-33-25-17-13-21-29-37-45-53-62(68,54-46-38-30-22-14-18-26-34-42-50-58-65(73-4,74-5)75-6)61-63(69,55-47-39-31-23-15-19-27-35-43-51-59-66(76-7,77-8)78-9)56-48-40-32-24-16-20-28-36-44-52-60-67(79-10,80-11)81-12/h13-61,68-69H2,1-12H3.
What are the key properties of 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine?
1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine has a molecular weight of 1163.84 g/mol, XLogP of 17.87, 66 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,29,29,29-hexamethoxy-14,16-bis(13,13,13-trimethoxytridecyl)nonacosane-14,16-diamine is sourced from PubChem (CID 151041000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).