4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane

C44H87N5 — CID 143352867

IUPAC4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane
SMILESC=C(CCC(NC(=C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)C)C(C)(C)C)C(C)(C)C)NC.C=C(N)C(=C)C(C)CC(C)C.CC.CC.CCC
InChIInChI=1S/C27H48N4.C10H19N.C3H8.2C2H6/c1-17(2)24-22-15-21(22)16-31(24)19(4)25(27(9,10)11)30-20(5)29-23(26(6,7)8)14-13-18(3)28-12;1-7(2)6-8(3)9(4)10(5)11;1-3-2;2*1-2/h21-25,28-30H,1,3-5,13-16H2,2,6-12H3;7-8H,4-6,11H2,1-3H3;3H2,1-2H3;2*1-2H3/t21-,22-,23?,24?,25?;;;;/m0..../s1
InChIKeyISBSOKSULACCRG-ULOYMFINSA-N
MW686.21 g/mol
LogP11.56
Rot. Bonds15

About 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane

4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane (PubChem CID 143352867) has the molecular formula C44H87N5 and a molecular weight of 686.21 g/mol. Its IUPAC name is 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane.

Molecular Properties

Compound Name4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane
PubChem CID143352867
Molecular FormulaC44H87N5
Molecular Weight686.21 g/mol
Exact Mass685.70
IUPAC Name4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane
SMILESC=C(CCC(NC(=C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)C)C(C)(C)C)C(C)(C)C)NC.C=C(N)C(=C)C(C)CC(C)C.CC.CC.CCC
InChIInChI=1S/C27H48N4.C10H19N.C3H8.2C2H6/c1-17(2)24-22-15-21(22)16-31(24)19(4)25(27(9,10)11)30-20(5)29-23(26(6,7)8)14-13-18(3)28-12;1-7(2)6-8(3)9(4)10(5)11;1-3-2;2*1-2/h21-25,28-30H,1,3-5,13-16H2,2,6-12H3;7-8H,4-6,11H2,1-3H3;3H2,1-2H3;2*1-2H3/t21-,22-,23?,24?,25?;;;;/m0..../s1
InChIKeyISBSOKSULACCRG-ULOYMFINSA-N
XLogP11.56
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.21
LogP ≤ 511.56
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 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane?
The IUPAC name of 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane (CID 143352867) is 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane.
What is the SMILES notation for 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane?
The canonical SMILES for 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane is C=C(CCC(NC(=C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)C)C(C)(C)C)C(C)(C)C)NC.C=C(N)C(=C)C(C)CC(C)C.CC.CC.CCC.
What is the InChIKey of 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane?
The InChIKey is ISBSOKSULACCRG-ULOYMFINSA-N. The full InChI is InChI=1S/C27H48N4.C10H19N.C3H8.2C2H6/c1-17(2)24-22-15-21(22)16-31(24)19(4)25(27(9,10)11)30-20(5)29-23(26(6,7)8)14-13-18(3)28-12;1-7(2)6-8(3)9(4)10(5)11;1-3-2;2*1-2/h21-25,28-30H,1,3-5,13-16H2,2,6-12H3;7-8H,4-6,11H2,1-3H3;3H2,1-2H3;2*1-2H3/t21-,22-,23?,24?,25?;;;;/m0..../s1.
What are the key properties of 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane?
4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane has a molecular weight of 686.21 g/mol, XLogP of 11.56, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-methylidenehept-1-en-2-amine;5-N-[1-[[4,4-dimethyl-2-[(1S,5R)-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]pent-1-en-3-yl]amino]ethenyl]-2-N,6,6-trimethylhept-1-ene-2,5-diamine;ethane;propane is sourced from PubChem (CID 143352867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).