3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine

C54H100N2 — CID 168962291

IUPAC3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine
SMILESC=CCCCCCCCN(CCCCCCCC(=C)CCCC(CCCCC)CCCCC)CCCC(=C)C(=C/C)/N=C/C.CCC(CC)C1(C)C=CC(C)C1
InChIInChI=1S/C42H78N2.C12H22/c1-8-13-16-17-18-21-26-36-44(38-29-32-40(7)42(11-4)43-12-5)37-27-22-19-20-25-30-39(6)31-28-35-41(33-23-14-9-2)34-24-15-10-3;1-5-11(6-2)12(4)8-7-10(3)9-12/h8,11-12,41H,1,6-7,9-10,13-38H2,2-5H3;7-8,10-11H,5-6,9H2,1-4H3/b42-11-,43-12+;
InChIKeyQTZDEKUPXNVZCH-MXYZUDNYSA-N
MW777.41 g/mol
LogP18.01
Rot. Bonds37

About 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine

3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine (PubChem CID 168962291) has the molecular formula C54H100N2 and a molecular weight of 777.41 g/mol. Its IUPAC name is 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine.

Molecular Properties

Compound Name3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine
PubChem CID168962291
Molecular FormulaC54H100N2
Molecular Weight777.41 g/mol
Exact Mass776.79
IUPAC Name3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine
SMILESC=CCCCCCCCN(CCCCCCCC(=C)CCCC(CCCCC)CCCCC)CCCC(=C)C(=C/C)/N=C/C.CCC(CC)C1(C)C=CC(C)C1
InChIInChI=1S/C42H78N2.C12H22/c1-8-13-16-17-18-21-26-36-44(38-29-32-40(7)42(11-4)43-12-5)37-27-22-19-20-25-30-39(6)31-28-35-41(33-23-14-9-2)34-24-15-10-3;1-5-11(6-2)12(4)8-7-10(3)9-12/h8,11-12,41H,1,6-7,9-10,13-38H2,2-5H3;7-8,10-11H,5-6,9H2,1-4H3/b42-11-,43-12+;
InChIKeyQTZDEKUPXNVZCH-MXYZUDNYSA-N
XLogP18.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.41
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-10,16-diethyl-15-methyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879722
(5Z)-10,15,16-trimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879732
(5Z)-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879774
(5Z)-10,16-dimethyl-15-prop-2-enyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879793
6,12-Dimethyl-1,2,3,4,5,6-hexahydro-3-(2-propenyl)-2,6-methano-9H-pyrrolo-[3,2-h][3]benzazocine
CID 53713365
10,16-Dimethyl-15-(3-methylbut-2-enyl)-7,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,7-tetraene
CID 53950436
10,16-Diethyl-15-methyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 54029902
1,2,3,4,5,6-hexahydro-3,6,12-trimethyl-2,6-methano-9H-pyrrolo[3,2-h][3]benzazocine
CID 54133654
10,16-Dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 54379640
2-(5-tert-butyl-3-ethylidene-1-methyl-4,5,6,7-tetrahydroindol-2-ylidene)-N-methylethanimine
CID 123990770
Ethyl-[3-ethyl-2-methyl-4-[[1-(4-methyl-3,6-dipropyldodeca-1,4-dienyl)-5-methylidene-2-pentan-3-yl-4-pentan-2-ylidenepyrrol-3-yl]methyl]hept-3-enyl]-methylideneazanium
CID 123992854
N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
CID 134270331

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine?
The IUPAC name of 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine (CID 168962291) is 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine.
What is the SMILES notation for 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine?
The canonical SMILES for 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine is C=CCCCCCCCN(CCCCCCCC(=C)CCCC(CCCCC)CCCCC)CCCC(=C)C(=C/C)/N=C/C.CCC(CC)C1(C)C=CC(C)C1.
What is the InChIKey of 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine?
The InChIKey is QTZDEKUPXNVZCH-MXYZUDNYSA-N. The full InChI is InChI=1S/C42H78N2.C12H22/c1-8-13-16-17-18-21-26-36-44(38-29-32-40(7)42(11-4)43-12-5)37-27-22-19-20-25-30-39(6)31-28-35-41(33-23-14-9-2)34-24-15-10-3;1-5-11(6-2)12(4)8-7-10(3)9-12/h8,11-12,41H,1,6-7,9-10,13-38H2,2-5H3;7-8,10-11H,5-6,9H2,1-4H3/b42-11-,43-12+;.
What are the key properties of 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine?
3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine has a molecular weight of 777.41 g/mol, XLogP of 18.01, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine is sourced from PubChem (CID 168962291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).