(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide

C75H146BrNO2 — CID 175210993

IUPAC(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide
SMILESBr.CCCCCCCC/C=C\CCCCCCCCOC(CN)C(CCCCCCCC/C=C\CCCCCCCC)(CCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C75H145NO2.BrH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-75(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,78-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74(73-76)77-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h33-40,74H,5-32,41-73,76H2,1-4H3;1H/b37-33-,38-34-,39-35-,40-36-;
InChIKeyANKMHRMTERKHRC-DDZQTSASSA-N
MW1173.90 g/mol
LogP26.59
Rot. Bonds68

About (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide

(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide (PubChem CID 175210993) has the molecular formula C75H146BrNO2 and a molecular weight of 1173.90 g/mol. Its IUPAC name is (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide.

Molecular Properties

Compound Name(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide
PubChem CID175210993
Molecular FormulaC75H146BrNO2
Molecular Weight1173.90 g/mol
Exact Mass1172.05
IUPAC Name(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide
SMILESBr.CCCCCCCC/C=C\CCCCCCCCOC(CN)C(CCCCCCCC/C=C\CCCCCCCC)(CCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C75H145NO2.BrH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-75(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,78-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74(73-76)77-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h33-40,74H,5-32,41-73,76H2,1-4H3;1H/b37-33-,38-34-,39-35-,40-36-;
InChIKeyANKMHRMTERKHRC-DDZQTSASSA-N
XLogP26.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds68
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.90
LogP ≤ 526.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide with MolForge

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Launch Full Analysis

Related Compounds

[2-hexadecyl-2,3-bis[(Z)-octadec-9-enoxy]nonadecyl]-(2-hydroxyethyl)-dimethylazanium
CID 175405984
3-methyl-2,3-dioctadecoxybutan-1-amine
CID 146317626
2-[(8Z,11Z)-heptadeca-8,11-dienoxy]-2-hexoxyethanamine
CID 53339128
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
(Z)-9-octylhexacos-17-en-9-amine
CID 88623837
(Z)-17-hexadecyltetratriacont-25-en-17-amine
CID 87119990
(Z)-2-aminoicos-11-en-2-ol
CID 87700839
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
1-octadec-9-enoxyethane-1,2-diol
CID 173099928
2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
CID 173408731
(3-amino-2-octadecoxypropyl) octadec-9-enoate
CID 173259177

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide?
The IUPAC name of (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide (CID 175210993) is (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide.
What is the SMILES notation for (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide?
The canonical SMILES for (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide is Br.CCCCCCCC/C=C\CCCCCCCCOC(CN)C(CCCCCCCC/C=C\CCCCCCCC)(CCCCCCCC/C=C\CCCCCCCC)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide?
The InChIKey is ANKMHRMTERKHRC-DDZQTSASSA-N. The full InChI is InChI=1S/C75H145NO2.BrH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-75(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,78-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74(73-76)77-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3;/h33-40,74H,5-32,41-73,76H2,1-4H3;1H/b37-33-,38-34-,39-35-,40-36-;.
What are the key properties of (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide?
(Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide has a molecular weight of 1173.90 g/mol, XLogP of 26.59, 68 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[(Z)-octadec-9-enoxy]-3-[(Z)-octadec-9-enyl]henicos-12-en-1-amine;hydrobromide is sourced from PubChem (CID 175210993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).