2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine

C40H68N6 — CID 143342645

IUPAC2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine
SMILESC=C(C)C(C)CC.C=C1CCC2=C(C=C(CNC(=C)/C(=N/C=N/CC)C(=C)C/C=C/NC/C=C/CC)CC=C2)N1.CC.CC(C)N
InChIInChI=1S/C28H39N5.C7H14.C3H9N.C2H6/c1-6-8-9-17-30-18-11-12-22(3)28(32-21-29-7-2)24(5)31-20-25-13-10-14-26-16-15-23(4)33-27(26)19-25;1-5-7(4)6(2)3;1-3(2)4;1-2/h8-11,14,18-19,21,30-31,33H,3-7,12-13,15-17,20H2,1-2H3;7H,2,5H2,1,3-4H3;3H,4H2,1-2H3;1-2H3/b9-8+,18-11+,29-21+,32-28+;;;
InChIKeyKTQRHWLAYIUCIM-AGQHUZMOSA-N
MW633.03 g/mol
LogP9.62
Rot. Bonds15

About 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine

2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine (PubChem CID 143342645) has the molecular formula C40H68N6 and a molecular weight of 633.03 g/mol. Its IUPAC name is 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine.

Molecular Properties

Compound Name2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine
PubChem CID143342645
Molecular FormulaC40H68N6
Molecular Weight633.03 g/mol
Exact Mass632.55
IUPAC Name2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine
SMILESC=C(C)C(C)CC.C=C1CCC2=C(C=C(CNC(=C)/C(=N/C=N/CC)C(=C)C/C=C/NC/C=C/CC)CC=C2)N1.CC.CC(C)N
InChIInChI=1S/C28H39N5.C7H14.C3H9N.C2H6/c1-6-8-9-17-30-18-11-12-22(3)28(32-21-29-7-2)24(5)31-20-25-13-10-14-26-16-15-23(4)33-27(26)19-25;1-5-7(4)6(2)3;1-3(2)4;1-2/h8-11,14,18-19,21,30-31,33H,3-7,12-13,15-17,20H2,1-2H3;7H,2,5H2,1,3-4H3;3H,4H2,1-2H3;1-2H3/b9-8+,18-11+,29-21+,32-28+;;;
InChIKeyKTQRHWLAYIUCIM-AGQHUZMOSA-N
XLogP9.62
TPSA86.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.03
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine with MolForge

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Related Compounds

N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide
CID 123666018
4-[1-(dipropylamino)ethenyl]-8-[3-(ethylamino)propyl]-5a,6-dihydro-3H-1-benzazepin-2-amine
CID 131969119
(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide
CID 139398825
ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
CID 143334432
ethane;N-[2-[[(2E,5E)-2-ethenyl-4,7-dimethyl-6-propan-2-ylocta-2,5,7-trienyl]amino]-7,8-dimethylnona-1,5,8-trien-3-ylidene]-N'-(methyliminomethyl)ethanimidamide
CID 143343794
(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane
CID 143345758
(Z)-4-[[(Z)-1-(3-methylcyclohexa-2,4-dien-1-yl)-2-(methylideneamino)ethenyl]amino]-N'-(4-methylidenecyclohexyl)but-2-enimidamide
CID 156315143
5-[(E)-but-2-en-2-yl]-7-cyclohexa-1,3-dien-1-yl-2-[(Z)-hept-4-en-2-yl]-2,3-dihydro-1H-1,4-diazepine
CID 156412936
CID 159010593
CID 159010593
4-[(4-amino-3-ethyl-6-methylcyclohexa-2,4-dien-1-ylidene)amino]-7-methyl-3-N-(4-methylcyclohexa-1,5-dien-1-yl)cyclohepta-3,6-diene-1,3-diamine
CID 163561023
(Z)-3-[[(2E)-2-but-3-enyl-4-(2-ethylpent-3-enylamino)-5-methylhexa-2,4-dienyl]amino]-N'-propan-2-ylprop-2-enimidamide
CID 170390810
(Z)-2-(aminomethylidene)-3-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-N-methylidene-N'-pentan-3-ylhex-3-enimidamide
CID 173759249

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine?
The IUPAC name of 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine (CID 143342645) is 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine.
What is the SMILES notation for 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine?
The canonical SMILES for 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine is C=C(C)C(C)CC.C=C1CCC2=C(C=C(CNC(=C)/C(=N/C=N/CC)C(=C)C/C=C/NC/C=C/CC)CC=C2)N1.CC.CC(C)N.
What is the InChIKey of 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine?
The InChIKey is KTQRHWLAYIUCIM-AGQHUZMOSA-N. The full InChI is InChI=1S/C28H39N5.C7H14.C3H9N.C2H6/c1-6-8-9-17-30-18-11-12-22(3)28(32-21-29-7-2)24(5)31-20-25-13-10-14-26-16-15-23(4)33-27(26)19-25;1-5-7(4)6(2)3;1-3(2)4;1-2/h8-11,14,18-19,21,30-31,33H,3-7,12-13,15-17,20H2,1-2H3;7H,2,5H2,1,3-4H3;3H,4H2,1-2H3;1-2H3/b9-8+,18-11+,29-21+,32-28+;;;.
What are the key properties of 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine?
2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine has a molecular weight of 633.03 g/mol, XLogP of 9.62, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpent-1-ene;ethane;N'-ethyl-N-[(6E)-4-methylidene-2-[(2-methylidene-1,3,4,7-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-7-[[(E)-pent-2-enyl]amino]hepta-1,6-dien-3-ylidene]methanimidamide;propan-2-amine is sourced from PubChem (CID 143342645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).