1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane

C55H112N4 — CID 143357457

IUPAC1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane
SMILESC=CC(=C)C(C)CCC.C=CC1[C@@H](C(C)CC)CCN1C(=C)CC(NC(=C)NC(CCC(=C)C)C(C)(C)C)C1(C)CCCCCC1.CC.CC.CC.CCC.CCNC
InChIInChI=1S/C34H61N3.C9H16.C3H9N.C3H8.3C2H6/c1-12-26(5)29-20-23-37(30(29)13-2)27(6)24-32(34(11)21-16-14-15-17-22-34)36-28(7)35-31(33(8,9)10)19-18-25(3)4;1-5-7-9(4)8(3)6-2;1-3-4-2;1-3-2;3*1-2/h13,26,29-32,35-36H,2-3,6-7,12,14-24H2,1,4-5,8-11H3;6,9H,2-3,5,7H2,1,4H3;4H,3H2,1-2H3;3H2,1-2H3;3*1-2H3/t26?,29-,30?,31?,32?;;;;;;/m1....../s1
InChIKeyKFNJRAPGWHYJHG-KMLZDINMSA-N
MW829.53 g/mol
LogP16.85
Rot. Bonds19

About 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane

1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane (PubChem CID 143357457) has the molecular formula C55H112N4 and a molecular weight of 829.53 g/mol. Its IUPAC name is 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane.

Molecular Properties

Compound Name1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane
PubChem CID143357457
Molecular FormulaC55H112N4
Molecular Weight829.53 g/mol
Exact Mass828.89
IUPAC Name1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane
SMILESC=CC(=C)C(C)CCC.C=CC1[C@@H](C(C)CC)CCN1C(=C)CC(NC(=C)NC(CCC(=C)C)C(C)(C)C)C1(C)CCCCCC1.CC.CC.CC.CCC.CCNC
InChIInChI=1S/C34H61N3.C9H16.C3H9N.C3H8.3C2H6/c1-12-26(5)29-20-23-37(30(29)13-2)27(6)24-32(34(11)21-16-14-15-17-22-34)36-28(7)35-31(33(8,9)10)19-18-25(3)4;1-5-7-9(4)8(3)6-2;1-3-4-2;1-3-2;3*1-2/h13,26,29-32,35-36H,2-3,6-7,12,14-24H2,1,4-5,8-11H3;6,9H,2-3,5,7H2,1,4H3;4H,3H2,1-2H3;3H2,1-2H3;3*1-2H3/t26?,29-,30?,31?,32?;;;;;;/m1....../s1
InChIKeyKFNJRAPGWHYJHG-KMLZDINMSA-N
XLogP16.85
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.53
LogP ≤ 516.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane?
The IUPAC name of 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane (CID 143357457) is 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane.
What is the SMILES notation for 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane?
The canonical SMILES for 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane is C=CC(=C)C(C)CCC.C=CC1[C@@H](C(C)CC)CCN1C(=C)CC(NC(=C)NC(CCC(=C)C)C(C)(C)C)C1(C)CCCCCC1.CC.CC.CC.CCC.CCNC.
What is the InChIKey of 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane?
The InChIKey is KFNJRAPGWHYJHG-KMLZDINMSA-N. The full InChI is InChI=1S/C34H61N3.C9H16.C3H9N.C3H8.3C2H6/c1-12-26(5)29-20-23-37(30(29)13-2)27(6)24-32(34(11)21-16-14-15-17-22-34)36-28(7)35-31(33(8,9)10)19-18-25(3)4;1-5-7-9(4)8(3)6-2;1-3-4-2;1-3-2;3*1-2/h13,26,29-32,35-36H,2-3,6-7,12,14-24H2,1,4-5,8-11H3;6,9H,2-3,5,7H2,1,4H3;4H,3H2,1-2H3;3H2,1-2H3;3*1-2H3/t26?,29-,30?,31?,32?;;;;;;/m1....../s1.
What are the key properties of 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane?
1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane has a molecular weight of 829.53 g/mol, XLogP of 16.85, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-[(3R)-3-butan-2-yl-2-ethenylpyrrolidin-1-yl]-1-(1-methylcycloheptyl)but-3-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;ethane;N-methylethanamine;4-methyl-3-methylidenehept-1-ene;propane is sourced from PubChem (CID 143357457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).