(E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine

C33H56N4 — CID 146292299

IUPAC(E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine
SMILESC=C(N/C(=C/NC)C(NC)N1CC(C)C(C)(C)C1=C)/C(C)=C/CC(C=CC)C(/C=C\C(C)C)=C/C(C)C
InChIInChI=1S/C33H56N4/c1-14-15-29(30(20-24(4)5)18-16-23(2)3)19-17-25(6)27(8)36-31(21-34-12)32(35-13)37-22-26(7)33(10,11)28(37)9/h14-18,20-21,23-24,26,29,32,34-36H,8-9,19,22H2,1-7,10-13H3/b15-14?,18-16-,25-17+,30-20+,31-21+
InChIKeyBQHDAORWHXGXMQ-UIEUXTGDSA-N
MW508.84 g/mol
LogP7.51
Rot. Bonds14

About (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine

(E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine (PubChem CID 146292299) has the molecular formula C33H56N4 and a molecular weight of 508.84 g/mol. Its IUPAC name is (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine.

Molecular Properties

Compound Name(E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine
PubChem CID146292299
Molecular FormulaC33H56N4
Molecular Weight508.84 g/mol
Exact Mass508.45
IUPAC Name(E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine
SMILESC=C(N/C(=C/NC)C(NC)N1CC(C)C(C)(C)C1=C)/C(C)=C/CC(C=CC)C(/C=C\C(C)C)=C/C(C)C
InChIInChI=1S/C33H56N4/c1-14-15-29(30(20-24(4)5)18-16-23(2)3)19-17-25(6)27(8)36-31(21-34-12)32(35-13)37-22-26(7)33(10,11)28(37)9/h14-18,20-21,23-24,26,29,32,34-36H,8-9,19,22H2,1-7,10-13H3/b15-14?,18-16-,25-17+,30-20+,31-21+
InChIKeyBQHDAORWHXGXMQ-UIEUXTGDSA-N
XLogP7.51
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 57.51
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'}

Analyze (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?
The IUPAC name of (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine (CID 146292299) is (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine.
What is the SMILES notation for (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?
The canonical SMILES for (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine is C=C(N/C(=C/NC)C(NC)N1CC(C)C(C)(C)C1=C)/C(C)=C/CC(C=CC)C(/C=C\C(C)C)=C/C(C)C.
What is the InChIKey of (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?
The InChIKey is BQHDAORWHXGXMQ-UIEUXTGDSA-N. The full InChI is InChI=1S/C33H56N4/c1-14-15-29(30(20-24(4)5)18-16-23(2)3)19-17-25(6)27(8)36-31(21-34-12)32(35-13)37-22-26(7)33(10,11)28(37)9/h14-18,20-21,23-24,26,29,32,34-36H,8-9,19,22H2,1-7,10-13H3/b15-14?,18-16-,25-17+,30-20+,31-21+.
What are the key properties of (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?
(E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine has a molecular weight of 508.84 g/mol, XLogP of 7.51, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[(3E,7E,8Z)-3,10-dimethyl-7-(2-methylpropylidene)-6-prop-1-enylundeca-1,3,8-trien-2-yl]-1-N,3-N-dimethyl-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine is sourced from PubChem (CID 146292299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).