11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine

C44H85N7O — CID 176954065

IUPAC11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine
SMILESC=C.CC.NCCCCCCCCCCC=O.[H]/N=C(\C)C(C)C.[H]/N=C(\C)N(/C(=N/[H])C(C)C)C(C)CC1CCC(C)N1CCC(NC)c1ccccc1
InChIInChI=1S/C24H41N5.C11H23NO.C5H11N.C2H6.C2H4/c1-17(2)24(26)29(20(5)25)19(4)16-22-13-12-18(3)28(22)15-14-23(27-6)21-10-8-7-9-11-21;12-10-8-6-4-2-1-3-5-7-9-11-13;1-4(2)5(3)6;2*1-2/h7-11,17-19,22-23,25-27H,12-16H2,1-6H3;11H,1-10,12H2;4,6H,1-3H3;1-2H3;1-2H2/b25-20+,26-24+;;6-5+;;
InChIKeySFYJJWCCKBCJIR-SMTOKENOSA-N
MW728.21 g/mol
LogP11.07
Rot. Bonds20

About 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine

11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine (PubChem CID 176954065) has the molecular formula C44H85N7O and a molecular weight of 728.21 g/mol. Its IUPAC name is 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine.

Molecular Properties

Compound Name11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine
PubChem CID176954065
Molecular FormulaC44H85N7O
Molecular Weight728.21 g/mol
Exact Mass727.68
IUPAC Name11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine
SMILESC=C.CC.NCCCCCCCCCCC=O.[H]/N=C(\C)C(C)C.[H]/N=C(\C)N(/C(=N/[H])C(C)C)C(C)CC1CCC(C)N1CCC(NC)c1ccccc1
InChIInChI=1S/C24H41N5.C11H23NO.C5H11N.C2H6.C2H4/c1-17(2)24(26)29(20(5)25)19(4)16-22-13-12-18(3)28(22)15-14-23(27-6)21-10-8-7-9-11-21;12-10-8-6-4-2-1-3-5-7-9-11-13;1-4(2)5(3)6;2*1-2/h7-11,17-19,22-23,25-27H,12-16H2,1-6H3;11H,1-10,12H2;4,6H,1-3H3;1-2H3;1-2H2/b25-20+,26-24+;;6-5+;;
InChIKeySFYJJWCCKBCJIR-SMTOKENOSA-N
XLogP11.07
TPSA133.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.21
LogP ≤ 511.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine with MolForge

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Related Compounds

4,4-difluorocyclohexane-1-carbaldehyde;N-ethanimidoyl-N-[1-[4-methyl-1-[3-(methylamino)-3-phenylpropyl]azetidin-2-yl]propan-2-yl]ethanimidamide;2-methylpentane
CID 176953961
4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide
CID 176954086
3-(2-ethyl-5-methylpyrrolidin-1-yl)-N-methyl-1-phenylpropan-1-amine
CID 83222009
N-[3-[2-[2-[ethanimidoyl-(7-hex-5-ynoyl-7-azaspiro[3.5]nonane-2-carboximidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176953639
3-(2-ethyl-5-methylpyrrolidin-1-yl)-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 83221696
N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline
CID 176954064
N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide
CID 176954150
N-[3-[3-[2,5-dimethylhexanimidoyl(ethanimidoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 123618218
2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylacetic acid
CID 83220867
4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane
CID 143704872
2-(2-ethyl-5-methylpyrrolidin-1-yl)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 83219344
N-methyl-3-(4-methylpiperidin-1-yl)-1-phenylpropan-1-amine
CID 55094265

Frequently Asked Questions

What is the IUPAC name of 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine?
The IUPAC name of 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine (CID 176954065) is 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine.
What is the SMILES notation for 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine?
The canonical SMILES for 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine is C=C.CC.NCCCCCCCCCCC=O.[H]/N=C(\C)C(C)C.[H]/N=C(\C)N(/C(=N/[H])C(C)C)C(C)CC1CCC(C)N1CCC(NC)c1ccccc1.
What is the InChIKey of 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine?
The InChIKey is SFYJJWCCKBCJIR-SMTOKENOSA-N. The full InChI is InChI=1S/C24H41N5.C11H23NO.C5H11N.C2H6.C2H4/c1-17(2)24(26)29(20(5)25)19(4)16-22-13-12-18(3)28(22)15-14-23(27-6)21-10-8-7-9-11-21;12-10-8-6-4-2-1-3-5-7-9-11-13;1-4(2)5(3)6;2*1-2/h7-11,17-19,22-23,25-27H,12-16H2,1-6H3;11H,1-10,12H2;4,6H,1-3H3;1-2H3;1-2H2/b25-20+,26-24+;;6-5+;;.
What are the key properties of 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine?
11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine has a molecular weight of 728.21 g/mol, XLogP of 11.07, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-aminoundecanal;ethane;N-ethanimidoyl-2-methyl-N-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]propanimidamide;ethene;3-methylbutan-2-imine is sourced from PubChem (CID 176954065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).