(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide

C44H75IN2O4 — CID 162436800

IUPAC(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide
SMILESC=C(CC)CC/C=C(\C)CCC=C(C)C.CC(C)=CCC/C(C)=C/CCC1=CCC[C@H](COC(=O)CCC(=O)NCCCN2CCOCC2)C1.I
InChIInChI=1S/C29H48N2O4.C15H26.HI/c1-24(2)8-4-9-25(3)10-5-11-26-12-6-13-27(22-26)23-35-29(33)15-14-28(32)30-16-7-17-31-18-20-34-21-19-31;1-6-14(4)10-8-12-15(5)11-7-9-13(2)3;/h8,10,12,27H,4-7,9,11,13-23H2,1-3H3,(H,30,32);9,12H,4,6-8,10-11H2,1-3,5H3;1H/b25-10+;15-12+;/t27-;;/m0../s1
InChIKeyXAKZRBVRWRUXBZ-VFPHGUCMSA-N
MW823.00 g/mol
LogP11.39
Rot. Bonds22

About (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide

(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide (PubChem CID 162436800) has the molecular formula C44H75IN2O4 and a molecular weight of 823.00 g/mol. Its IUPAC name is (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide.

Molecular Properties

Compound Name(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide
PubChem CID162436800
Molecular FormulaC44H75IN2O4
Molecular Weight823.00 g/mol
Exact Mass822.48
IUPAC Name(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide
SMILESC=C(CC)CC/C=C(\C)CCC=C(C)C.CC(C)=CCC/C(C)=C/CCC1=CCC[C@H](COC(=O)CCC(=O)NCCCN2CCOCC2)C1.I
InChIInChI=1S/C29H48N2O4.C15H26.HI/c1-24(2)8-4-9-25(3)10-5-11-26-12-6-13-27(22-26)23-35-29(33)15-14-28(32)30-16-7-17-31-18-20-34-21-19-31;1-6-14(4)10-8-12-15(5)11-7-9-13(2)3;/h8,10,12,27H,4-7,9,11,13-23H2,1-3H3,(H,30,32);9,12H,4,6-8,10-11H2,1-3,5H3;1H/b25-10+;15-12+;/t27-;;/m0../s1
InChIKeyXAKZRBVRWRUXBZ-VFPHGUCMSA-N
XLogP11.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide with MolForge

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Related Compounds

(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;N-(3-morpholin-4-ylpropyl)formamide
CID 162436761
(1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide
CID 166933259
N-(3-morpholin-4-ylpropyl)butanamide
CID 4162480
N-(3-morpholin-4-ylpropyl)pent-4-enamide
CID 70244904
N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 174236933
2-bromo-N-(3-morpholin-4-ylpropyl)acetamide
CID 52984035
5-hydroxy-N-(3-morpholin-4-ylpropyl)pentanamide
CID 79199883
dimethyl (1S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 166933300
N-(2-morpholin-4-ylethyl)pentanamide;sulfuric acid
CID 162122494
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510
methyl 2-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[hydroxy(methoxy)methyl]cyclohex-3-ene-1-carboxylate
CID 166933302

Frequently Asked Questions

What is the IUPAC name of (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide?
The IUPAC name of (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide (CID 162436800) is (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide.
What is the SMILES notation for (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide?
The canonical SMILES for (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide is C=C(CC)CC/C=C(\C)CCC=C(C)C.CC(C)=CCC/C(C)=C/CCC1=CCC[C@H](COC(=O)CCC(=O)NCCCN2CCOCC2)C1.I.
What is the InChIKey of (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide?
The InChIKey is XAKZRBVRWRUXBZ-VFPHGUCMSA-N. The full InChI is InChI=1S/C29H48N2O4.C15H26.HI/c1-24(2)8-4-9-25(3)10-5-11-26-12-6-13-27(22-26)23-35-29(33)15-14-28(32)30-16-7-17-31-18-20-34-21-19-31;1-6-14(4)10-8-12-15(5)11-7-9-13(2)3;/h8,10,12,27H,4-7,9,11,13-23H2,1-3H3,(H,30,32);9,12H,4,6-8,10-11H2,1-3,5H3;1H/b25-10+;15-12+;/t27-;;/m0../s1.
What are the key properties of (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide?
(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide has a molecular weight of 823.00 g/mol, XLogP of 11.39, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]methyl 4-(3-morpholin-4-ylpropylamino)-4-oxobutanoate;hydroiodide is sourced from PubChem (CID 162436800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).