ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane

C43H65N5O — CID 143343086

IUPACethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane
SMILESC=C(C)/N=C(\C=C(/C)C(=C)NC1C/C=C\C(C=O)=C/CCC1)C(=C)NCC1=CC2=C(CC=C1)CCC(=C)N2.C=C(C)C(=C)N.CC.CCC
InChIInChI=1S/C33H42N4O.C5H9N.C3H8.C2H6/c1-23(2)35-32(19-24(3)26(5)37-31-15-8-7-11-28(22-38)12-10-16-31)27(6)34-21-29-13-9-14-30-18-17-25(4)36-33(30)20-29;1-4(2)5(3)6;1-3-2;1-2/h9-13,19-20,22,31,34,36-37H,1,4-8,14-18,21H2,2-3H3;1,3,6H2,2H3;3H2,1-2H3;1-2H3/b12-10-,24-19+,28-11+,35-32+;;;
InChIKeyDENIUFONBCDQBZ-VAEUMQBJSA-N
MW668.03 g/mol
LogP10.25
Rot. Bonds11

About ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane

ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane (PubChem CID 143343086) has the molecular formula C43H65N5O and a molecular weight of 668.03 g/mol. Its IUPAC name is ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane.

Molecular Properties

Compound Nameethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane
PubChem CID143343086
Molecular FormulaC43H65N5O
Molecular Weight668.03 g/mol
Exact Mass667.52
IUPAC Nameethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane
SMILESC=C(C)/N=C(\C=C(/C)C(=C)NC1C/C=C\C(C=O)=C/CCC1)C(=C)NCC1=CC2=C(CC=C1)CCC(=C)N2.C=C(C)C(=C)N.CC.CCC
InChIInChI=1S/C33H42N4O.C5H9N.C3H8.C2H6/c1-23(2)35-32(19-24(3)26(5)37-31-15-8-7-11-28(22-38)12-10-16-31)27(6)34-21-29-13-9-14-30-18-17-25(4)36-33(30)20-29;1-4(2)5(3)6;1-3-2;1-2/h9-13,19-20,22,31,34,36-37H,1,4-8,14-18,21H2,2-3H3;1,3,6H2,2H3;3H2,1-2H3;1-2H3/b12-10-,24-19+,28-11+,35-32+;;;
InChIKeyDENIUFONBCDQBZ-VAEUMQBJSA-N
XLogP10.25
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.03
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane with MolForge

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Related Compounds

N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide;ethane;2-methylprop-1-ene
CID 143347038
(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde
CID 143343087
N-[1-[(1E,8Z)-6-[[(3E)-6-[[4-(but-1-en-2-ylamino)-5-methylcyclohepta-2,4,6-trien-1-yl]methylamino]-3-methyl-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]-3,7-dimethylidenecyclonona-1,8-dien-1-yl]ethenyl]propanamide
CID 143347039

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane?
The IUPAC name of ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane (CID 143343086) is ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane.
What is the SMILES notation for ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane?
The canonical SMILES for ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane is C=C(C)/N=C(\C=C(/C)C(=C)NC1C/C=C\C(C=O)=C/CCC1)C(=C)NCC1=CC2=C(CC=C1)CCC(=C)N2.C=C(C)C(=C)N.CC.CCC.
What is the InChIKey of ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane?
The InChIKey is DENIUFONBCDQBZ-VAEUMQBJSA-N. The full InChI is InChI=1S/C33H42N4O.C5H9N.C3H8.C2H6/c1-23(2)35-32(19-24(3)26(5)37-31-15-8-7-11-28(22-38)12-10-16-31)27(6)34-21-29-13-9-14-30-18-17-25(4)36-33(30)20-29;1-4(2)5(3)6;1-3-2;1-2/h9-13,19-20,22,31,34,36-37H,1,4-8,14-18,21H2,2-3H3;1,3,6H2,2H3;3H2,1-2H3;1-2H3/b12-10-,24-19+,28-11+,35-32+;;;.
What are the key properties of ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane?
ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane has a molecular weight of 668.03 g/mol, XLogP of 10.25, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylbuta-1,3-dien-2-amine;(1E,8Z)-6-[[(3E)-3-methyl-6-[(2-methylidene-1,3,4,5-tetrahydrocyclohepta[b]pyridin-8-yl)methylamino]-5-prop-1-en-2-yliminohepta-1,3,6-trien-2-yl]amino]cyclonona-1,8-diene-1-carbaldehyde;propane is sourced from PubChem (CID 143343086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).