ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine

C32H54N4 — CID 143346345

IUPACethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine
SMILESC#C/N=C(\CC(C)(C)/C=C(/N)CCN)C(=C)N[C@H]1CCC2=C1C=CCC(C(=C)C)=C2.CC.CC.CC
InChIInChI=1S/C26H36N4.3C2H6/c1-7-29-25(17-26(5,6)16-22(28)13-14-27)19(4)30-24-12-11-21-15-20(18(2)3)9-8-10-23(21)24;3*1-2/h1,8,10,15-16,24,30H,2,4,9,11-14,17,27-28H2,3,5-6H3;3*1-2H3/b22-16+,29-25+;;;/t24-;;;/m0.../s1
InChIKeyXDSYBNIOFZQEIO-NNEDQAGOSA-N
MW494.81 g/mol
LogP7.73
Rot. Bonds9

About ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine

ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine (PubChem CID 143346345) has the molecular formula C32H54N4 and a molecular weight of 494.81 g/mol. Its IUPAC name is ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine.

Molecular Properties

Compound Nameethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine
PubChem CID143346345
Molecular FormulaC32H54N4
Molecular Weight494.81 g/mol
Exact Mass494.43
IUPAC Nameethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine
SMILESC#C/N=C(\CC(C)(C)/C=C(/N)CCN)C(=C)N[C@H]1CCC2=C1C=CCC(C(=C)C)=C2.CC.CC.CC
InChIInChI=1S/C26H36N4.3C2H6/c1-7-29-25(17-26(5,6)16-22(28)13-14-27)19(4)30-24-12-11-21-15-20(18(2)3)9-8-10-23(21)24;3*1-2/h1,8,10,15-16,24,30H,2,4,9,11-14,17,27-28H2,3,5-6H3;3*1-2H3/b22-16+,29-25+;;;/t24-;;;/m0.../s1
InChIKeyXDSYBNIOFZQEIO-NNEDQAGOSA-N
XLogP7.73
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine?
The IUPAC name of ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine (CID 143346345) is ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine.
What is the SMILES notation for ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine?
The canonical SMILES for ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine is C#C/N=C(\CC(C)(C)/C=C(/N)CCN)C(=C)N[C@H]1CCC2=C1C=CCC(C(=C)C)=C2.CC.CC.CC.
What is the InChIKey of ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine?
The InChIKey is XDSYBNIOFZQEIO-NNEDQAGOSA-N. The full InChI is InChI=1S/C26H36N4.3C2H6/c1-7-29-25(17-26(5,6)16-22(28)13-14-27)19(4)30-24-12-11-21-15-20(18(2)3)9-8-10-23(21)24;3*1-2/h1,8,10,15-16,24,30H,2,4,9,11-14,17,27-28H2,3,5-6H3;3*1-2H3/b22-16+,29-25+;;;/t24-;;;/m0.../s1.
What are the key properties of ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine?
ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine has a molecular weight of 494.81 g/mol, XLogP of 7.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine is sourced from PubChem (CID 143346345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).