5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane

C47H95N5 — CID 143355928

IUPAC5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane
SMILESC=C(CCC(NC(=C)NC(C(=C)N1C[C@H](C)CC1C(=C)C)C(C)(C)C)C(C)(C)C)NC.C=C(NC)C(=C)C(C)CC1CCC1.CC.CC.CC.CC
InChIInChI=1S/C27H50N4.C12H21N.4C2H6/c1-18(2)23-16-19(3)17-31(23)21(5)25(27(10,11)12)30-22(6)29-24(26(7,8)9)15-14-20(4)28-13;1-9(8-12-6-5-7-12)10(2)11(3)13-4;4*1-2/h19,23-25,28-30H,1,4-6,14-17H2,2-3,7-13H3;9,12-13H,2-3,5-8H2,1,4H3;4*1-2H3/t19-,23?,24?,25?;;;;;/m1...../s1
InChIKeyBWMKNLRTRNMTNC-XGYUEBQNSA-N
MW730.31 g/mol
LogP12.99
Rot. Bonds16

About 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane

5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane (PubChem CID 143355928) has the molecular formula C47H95N5 and a molecular weight of 730.31 g/mol. Its IUPAC name is 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane.

Molecular Properties

Compound Name5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane
PubChem CID143355928
Molecular FormulaC47H95N5
Molecular Weight730.31 g/mol
Exact Mass729.76
IUPAC Name5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane
SMILESC=C(CCC(NC(=C)NC(C(=C)N1C[C@H](C)CC1C(=C)C)C(C)(C)C)C(C)(C)C)NC.C=C(NC)C(=C)C(C)CC1CCC1.CC.CC.CC.CC
InChIInChI=1S/C27H50N4.C12H21N.4C2H6/c1-18(2)23-16-19(3)17-31(23)21(5)25(27(10,11)12)30-22(6)29-24(26(7,8)9)15-14-20(4)28-13;1-9(8-12-6-5-7-12)10(2)11(3)13-4;4*1-2/h19,23-25,28-30H,1,4-6,14-17H2,2-3,7-13H3;9,12-13H,2-3,5-8H2,1,4H3;4*1-2H3/t19-,23?,24?,25?;;;;;/m1...../s1
InChIKeyBWMKNLRTRNMTNC-XGYUEBQNSA-N
XLogP12.99
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.31
LogP ≤ 512.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane?
The IUPAC name of 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane (CID 143355928) is 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane.
What is the SMILES notation for 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane?
The canonical SMILES for 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane is C=C(CCC(NC(=C)NC(C(=C)N1C[C@H](C)CC1C(=C)C)C(C)(C)C)C(C)(C)C)NC.C=C(NC)C(=C)C(C)CC1CCC1.CC.CC.CC.CC.
What is the InChIKey of 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane?
The InChIKey is BWMKNLRTRNMTNC-XGYUEBQNSA-N. The full InChI is InChI=1S/C27H50N4.C12H21N.4C2H6/c1-18(2)23-16-19(3)17-31(23)21(5)25(27(10,11)12)30-22(6)29-24(26(7,8)9)15-14-20(4)28-13;1-9(8-12-6-5-7-12)10(2)11(3)13-4;4*1-2/h19,23-25,28-30H,1,4-6,14-17H2,2-3,7-13H3;9,12-13H,2-3,5-8H2,1,4H3;4*1-2H3/t19-,23?,24?,25?;;;;;/m1...../s1.
What are the key properties of 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane?
5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane has a molecular weight of 730.31 g/mol, XLogP of 12.99, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-N,4-dimethyl-3-methylidenepent-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(4R)-4-methyl-2-prop-1-en-2-ylpyrrolidin-1-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane is sourced from PubChem (CID 143355928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).